REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p7l_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKHLFTSESV SEGHPDKIAD QISDAVLDAI LEQDPKARVA CETYVKTGMV DATA SEQUENCE LVGGEITTSA WVDIEEITRN TVREIGYVHS DMGFDANSCA VLSAIGKQSP DATA SEQUENCE DINQGVDRAD PLEQGAGDQG LMFGYATNET DVLMPAPITY AHRLVQRQAE DATA SEQUENCE VRKNGTLPWL RPDAKSQVTF QYDDGKIVGI DAVVLSTQHS EEIDQKSLQE DATA SEQUENCE AVMEEIIKPI LPAEWLTSAT KFFINPTGRF VIGGPMGDCG LTGRKIIVDT DATA SEQUENCE YGGMARHGGG AFSGKDPSKV DRSAAYAARY VAKNIVAAGL ADRCEIQVSY DATA SEQUENCE AIGVAEPTSI MVETFGTEKV PSEQLTLLVR EFFDLRPYGL IQMLDLLHPI DATA SEQUENCE YKETAAYGHF GREHFPWEKT DKAQLLRDAA GLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.665 177.584 0.135 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.039 19.000 0.066 0.000 0.831 2 K N 2.255 122.725 120.400 0.117 0.000 2.144 2 K HA 0.706 5.046 4.320 0.034 0.000 0.270 2 K C -0.161 176.564 176.600 0.208 0.000 1.005 2 K CA -0.329 56.033 56.287 0.125 0.000 0.932 2 K CB 0.593 33.132 32.500 0.065 0.000 1.021 2 K HN 0.998 nan 8.250 nan 0.000 0.462 3 H N 1.630 120.753 119.070 0.089 0.000 3.005 3 H HA 0.235 4.811 4.556 0.033 0.000 0.311 3 H C -1.867 173.552 175.328 0.152 0.000 1.366 3 H CA -0.895 55.207 56.048 0.090 0.000 1.210 3 H CB 0.440 30.238 29.762 0.060 0.000 1.894 3 H HN 0.384 nan 8.280 nan 0.000 0.520 4 L N 2.339 123.644 121.223 0.136 0.000 2.322 4 L HA 0.476 4.836 4.340 0.034 0.000 0.281 4 L C -1.074 175.947 176.870 0.252 0.000 1.014 4 L CA -0.875 54.040 54.840 0.126 0.000 0.815 4 L CB 1.605 43.715 42.059 0.085 0.000 1.247 4 L HN 0.458 nan 8.230 nan 0.000 0.421 5 F N 1.823 121.856 119.950 0.138 0.000 2.518 5 F HA 0.529 5.074 4.527 0.029 0.000 0.323 5 F C -0.337 175.565 175.800 0.170 0.000 1.129 5 F CA -0.208 57.870 58.000 0.129 0.000 0.920 5 F CB 1.892 40.919 39.000 0.045 0.000 1.160 5 F HN 0.311 nan 8.300 nan 0.000 0.440 6 T N 3.822 118.097 114.554 -0.465 0.000 2.823 6 T HA 0.644 5.014 4.350 0.034 0.000 0.279 6 T C -0.691 173.830 174.700 -0.298 0.000 0.998 6 T CA -0.671 61.305 62.100 -0.207 0.000 0.994 6 T CB 1.707 70.483 68.868 -0.153 0.000 0.960 6 T HN 0.533 nan 8.240 nan 0.000 0.448 7 S N 1.142 116.861 115.700 0.031 0.000 2.667 7 S HA 0.749 5.239 4.470 0.034 0.000 0.292 7 S C -1.114 173.528 174.600 0.070 0.000 1.126 7 S CA -1.009 57.234 58.200 0.072 0.000 0.881 7 S CB 1.846 65.188 63.200 0.237 0.000 1.132 7 S HN 0.910 nan 8.310 nan 0.000 0.492 8 E N -0.563 119.659 120.200 0.037 0.000 2.430 8 E HA 0.795 5.165 4.350 0.034 0.000 0.279 8 E C -1.239 175.357 176.600 -0.007 0.000 1.003 8 E CA -0.812 55.605 56.400 0.028 0.000 0.801 8 E CB 1.766 31.468 29.700 0.003 0.000 1.313 8 E HN 0.334 nan 8.360 nan 0.000 0.459 9 S N -0.243 115.472 115.700 0.025 0.000 2.638 9 S HA 0.723 5.214 4.470 0.034 0.000 0.274 9 S C -1.589 173.050 174.600 0.064 0.000 1.157 9 S CA -0.294 57.931 58.200 0.041 0.000 0.826 9 S CB 1.792 65.046 63.200 0.089 0.000 1.139 9 S HN 0.953 nan 8.310 nan 0.000 0.474 10 V N 0.701 120.650 119.914 0.058 0.000 2.841 10 V HA 0.875 5.015 4.120 0.034 0.000 0.310 10 V C 0.167 176.294 176.094 0.056 0.000 1.090 10 V CA -0.729 61.576 62.300 0.009 0.000 0.930 10 V CB 1.143 32.806 31.823 -0.267 0.000 1.014 10 V HN 1.001 nan 8.190 nan 0.000 0.425 11 S N 1.838 117.619 115.700 0.136 0.000 2.596 11 S HA 0.145 4.635 4.470 0.034 0.000 0.260 11 S C 0.961 175.554 174.600 -0.011 0.000 1.336 11 S CA 0.522 58.809 58.200 0.145 0.000 0.993 11 S CB 0.599 63.910 63.200 0.186 0.000 0.923 11 S HN 1.163 nan 8.310 nan 0.000 0.567 12 E N 0.422 120.590 120.200 -0.053 0.000 2.418 12 E HA 0.026 4.396 4.350 0.034 0.000 0.197 12 E C 1.379 178.003 176.600 0.039 0.000 1.026 12 E CA 0.777 57.119 56.400 -0.097 0.000 0.862 12 E CB -0.729 28.971 29.700 0.000 0.000 0.799 12 E HN 0.786 nan 8.360 nan 0.000 0.518 13 G N 0.812 109.666 108.800 0.089 0.000 3.042 13 G HA2 -0.122 3.858 3.960 0.034 0.000 0.212 13 G HA3 -0.122 3.858 3.960 0.034 0.000 0.212 13 G C 0.233 175.255 174.900 0.202 0.000 1.166 13 G CA -0.355 44.825 45.100 0.134 0.000 0.767 13 G HN 0.281 nan 8.290 nan 0.000 0.546 14 H N 1.324 120.436 119.070 0.070 0.000 2.722 14 H HA 0.134 4.707 4.556 0.029 0.000 0.328 14 H C -1.482 173.846 175.328 -0.000 0.000 1.067 14 H CA -1.456 54.627 56.048 0.058 0.000 1.447 14 H CB 2.045 31.831 29.762 0.039 0.000 1.469 14 H HN -0.083 nan 8.280 nan 0.000 0.544 15 P HA -0.222 nan 4.420 nan 0.000 0.217 15 P C 1.092 178.321 177.300 -0.119 0.000 1.162 15 P CA 1.537 64.450 63.100 -0.313 0.000 0.901 15 P CB 0.376 31.834 31.700 -0.403 0.000 0.793 16 D N -0.983 119.452 120.400 0.057 0.000 2.092 16 D HA -0.165 4.495 4.640 0.034 0.000 0.193 16 D C 1.913 178.280 176.300 0.113 0.000 0.994 16 D CA 1.259 55.344 54.000 0.142 0.000 0.828 16 D CB -0.516 40.438 40.800 0.256 0.000 0.963 16 D HN -0.001 nan 8.370 nan 0.000 0.450 17 K N 0.624 121.137 120.400 0.188 0.000 2.097 17 K HA -0.012 4.329 4.320 0.034 0.000 0.206 17 K C 2.240 178.857 176.600 0.029 0.000 1.049 17 K CA 0.271 56.597 56.287 0.064 0.000 0.933 17 K CB -0.665 31.849 32.500 0.024 0.000 0.717 17 K HN 0.285 nan 8.250 nan 0.000 0.442 18 I N 0.428 121.007 120.570 0.015 0.000 2.208 18 I HA -0.335 3.855 4.170 0.034 0.000 0.245 18 I C 2.205 178.313 176.117 -0.016 0.000 1.097 18 I CA 1.287 62.575 61.300 -0.021 0.000 1.363 18 I CB -0.367 37.568 38.000 -0.109 0.000 1.051 18 I HN 0.069 nan 8.210 nan 0.000 0.413 19 A N 0.721 123.527 122.820 -0.024 0.000 1.841 19 A HA -0.294 4.046 4.320 0.034 0.000 0.216 19 A C 2.022 179.621 177.584 0.024 0.000 1.199 19 A CA 2.320 54.354 52.037 -0.005 0.000 0.621 19 A CB -0.887 18.104 19.000 -0.015 0.000 0.835 19 A HN 0.339 nan 8.150 nan 0.000 0.445 20 D N -0.364 120.055 120.400 0.032 0.000 2.154 20 D HA -0.208 4.452 4.640 0.034 0.000 0.190 20 D C 2.280 178.617 176.300 0.062 0.000 1.003 20 D CA 1.834 55.868 54.000 0.056 0.000 0.849 20 D CB -0.474 40.367 40.800 0.068 0.000 0.942 20 D HN 0.636 nan 8.370 nan 0.000 0.446 21 Q N -0.011 119.817 119.800 0.047 0.000 2.030 21 Q HA -0.148 4.212 4.340 0.034 0.000 0.204 21 Q C 2.630 178.667 176.000 0.061 0.000 0.986 21 Q CA 0.886 56.721 55.803 0.053 0.000 0.843 21 Q CB -0.189 28.573 28.738 0.040 0.000 0.904 21 Q HN 0.419 nan 8.270 nan 0.000 0.420 22 I N 0.804 121.405 120.570 0.052 0.000 2.099 22 I HA -0.286 3.904 4.170 0.034 0.000 0.239 22 I C 2.496 178.649 176.117 0.059 0.000 1.066 22 I CA 1.106 62.440 61.300 0.057 0.000 1.324 22 I CB -0.599 37.432 38.000 0.051 0.000 1.037 22 I HN 0.149 nan 8.210 nan 0.000 0.401 23 S N 0.548 116.280 115.700 0.054 0.000 2.368 23 S HA -0.250 4.241 4.470 0.034 0.000 0.226 23 S C 1.587 176.223 174.600 0.060 0.000 1.044 23 S CA 1.919 60.149 58.200 0.051 0.000 1.062 23 S CB -0.347 62.880 63.200 0.045 0.000 0.931 23 S HN 0.422 nan 8.310 nan 0.000 0.440 24 D N 0.661 121.109 120.400 0.081 0.000 2.312 24 D HA 0.155 4.815 4.640 0.034 0.000 0.211 24 D C 1.839 178.208 176.300 0.115 0.000 0.964 24 D CA 0.720 54.786 54.000 0.111 0.000 0.877 24 D CB -0.234 40.659 40.800 0.154 0.000 0.924 24 D HN 0.376 nan 8.370 nan 0.000 0.515 25 A N 0.045 122.920 122.820 0.091 0.000 1.929 25 A HA -0.068 4.272 4.320 0.034 0.000 0.216 25 A C 2.396 180.026 177.584 0.077 0.000 1.176 25 A CA 0.684 52.772 52.037 0.085 0.000 0.628 25 A CB -0.406 18.639 19.000 0.075 0.000 0.816 25 A HN 0.133 nan 8.150 nan 0.000 0.444 26 V N -0.173 119.781 119.914 0.067 0.000 2.358 26 V HA -0.201 3.939 4.120 0.034 0.000 0.246 26 V C 2.482 178.608 176.094 0.053 0.000 1.047 26 V CA 1.840 64.172 62.300 0.054 0.000 1.035 26 V CB -0.655 31.194 31.823 0.042 0.000 0.658 26 V HN 0.634 nan 8.190 nan 0.000 0.452 27 L N 0.310 121.569 121.223 0.060 0.000 1.970 27 L HA -0.205 4.155 4.340 0.034 0.000 0.212 27 L C 2.163 179.090 176.870 0.095 0.000 1.071 27 L CA 2.325 57.203 54.840 0.063 0.000 0.751 27 L CB -0.872 41.224 42.059 0.062 0.000 0.889 27 L HN 0.275 nan 8.230 nan 0.000 0.432 28 D N 0.135 120.613 120.400 0.131 0.000 2.127 28 D HA -0.270 4.390 4.640 0.034 0.000 0.190 28 D C 2.210 178.560 176.300 0.083 0.000 1.000 28 D CA 1.941 56.016 54.000 0.125 0.000 0.839 28 D CB -0.573 40.296 40.800 0.115 0.000 0.955 28 D HN 0.545 nan 8.370 nan 0.000 0.446 29 A N 0.743 123.606 122.820 0.072 0.000 1.884 29 A HA -0.240 4.101 4.320 0.034 0.000 0.219 29 A C 2.498 180.111 177.584 0.049 0.000 1.197 29 A CA 1.661 53.733 52.037 0.060 0.000 0.637 29 A CB -0.972 18.063 19.000 0.059 0.000 0.827 29 A HN 0.276 nan 8.150 nan 0.000 0.450 30 I N -0.592 120.002 120.570 0.040 0.000 2.099 30 I HA -0.288 3.902 4.170 0.034 0.000 0.239 30 I C 2.523 178.651 176.117 0.017 0.000 1.066 30 I CA 1.482 62.792 61.300 0.017 0.000 1.324 30 I CB -0.430 37.568 38.000 -0.003 0.000 1.037 30 I HN 0.332 nan 8.210 nan 0.000 0.401 31 L N 0.241 121.484 121.223 0.033 0.000 2.043 31 L HA -0.290 4.070 4.340 0.034 0.000 0.212 31 L C 2.676 179.553 176.870 0.012 0.000 1.075 31 L CA 1.465 56.321 54.840 0.027 0.000 0.752 31 L CB -0.718 41.384 42.059 0.072 0.000 0.891 31 L HN 0.356 nan 8.230 nan 0.000 0.432 32 E N -0.147 120.071 120.200 0.030 0.000 2.147 32 E HA -0.325 4.045 4.350 0.034 0.000 0.199 32 E C 2.126 178.737 176.600 0.019 0.000 1.005 32 E CA 1.859 58.276 56.400 0.027 0.000 0.810 32 E CB 0.020 29.745 29.700 0.043 0.000 0.736 32 E HN 0.550 nan 8.360 nan 0.000 0.460 33 Q N -0.429 119.385 119.800 0.023 0.000 2.250 33 Q HA -0.077 4.283 4.340 0.034 0.000 0.200 33 Q C -0.294 175.711 176.000 0.010 0.000 0.941 33 Q CA 0.767 56.586 55.803 0.027 0.000 0.872 33 Q CB 0.558 29.322 28.738 0.042 0.000 0.965 33 Q HN -0.023 nan 8.270 nan 0.000 0.480 34 D N -1.336 119.061 120.400 -0.006 0.000 2.470 34 D HA 0.161 4.821 4.640 0.034 0.000 0.233 34 D C -2.400 173.885 176.300 -0.026 0.000 1.372 34 D CA -1.888 52.101 54.000 -0.017 0.000 0.994 34 D CB 1.692 42.477 40.800 -0.024 0.000 1.377 34 D HN -0.184 nan 8.370 nan 0.000 0.586 35 P HA -0.015 nan 4.420 nan 0.000 0.219 35 P C 0.729 178.011 177.300 -0.030 0.000 1.150 35 P CA 0.751 63.816 63.100 -0.059 0.000 0.814 35 P CB 0.298 31.924 31.700 -0.123 0.000 0.787 36 K N -0.503 119.886 120.400 -0.019 0.000 2.469 36 K HA 0.305 4.645 4.320 0.034 0.000 0.201 36 K C 0.380 176.976 176.600 -0.007 0.000 1.028 36 K CA -0.411 55.876 56.287 -0.002 0.000 1.170 36 K CB -0.047 32.463 32.500 0.016 0.000 0.874 36 K HN 0.054 nan 8.250 nan 0.000 0.507 37 A N 1.103 123.910 122.820 -0.020 0.000 2.425 37 A HA 0.269 4.609 4.320 0.034 0.000 0.242 37 A C -0.224 177.340 177.584 -0.033 0.000 1.077 37 A CA -0.070 51.948 52.037 -0.032 0.000 0.781 37 A CB 0.345 19.321 19.000 -0.039 0.000 1.020 37 A HN 0.195 nan 8.150 nan 0.000 0.494 38 R N 0.488 120.964 120.500 -0.039 0.000 2.288 38 R HA 0.520 4.881 4.340 0.034 0.000 0.326 38 R C -1.320 174.950 176.300 -0.049 0.000 0.959 38 R CA -0.226 55.849 56.100 -0.041 0.000 0.834 38 R CB 1.265 31.545 30.300 -0.032 0.000 1.157 38 R HN 0.372 nan 8.270 nan 0.000 0.470 39 V N 2.074 121.956 119.914 -0.055 0.000 2.409 39 V HA 0.718 4.858 4.120 0.034 0.000 0.291 39 V C -0.330 175.730 176.094 -0.057 0.000 1.020 39 V CA -0.876 61.393 62.300 -0.051 0.000 0.848 39 V CB 1.840 33.637 31.823 -0.043 0.000 0.990 39 V HN 0.774 nan 8.190 nan 0.000 0.430 40 A N 3.838 126.631 122.820 -0.045 0.000 3.030 40 A HA 0.495 4.835 4.320 0.034 0.000 0.335 40 A C -0.363 177.206 177.584 -0.026 0.000 1.089 40 A CA -0.287 51.725 52.037 -0.042 0.000 0.807 40 A CB 0.519 19.495 19.000 -0.040 0.000 1.099 40 A HN 0.854 nan 8.150 nan 0.000 0.474 41 C N 2.847 122.135 119.300 -0.020 0.000 2.255 41 C HA 0.653 5.133 4.460 0.034 0.000 0.326 41 C C -0.477 174.518 174.990 0.009 0.000 1.258 41 C CA -0.405 58.611 59.018 -0.003 0.000 1.676 41 C CB -0.103 27.639 27.740 0.004 0.000 2.314 41 C HN 0.709 nan 8.230 nan 0.000 0.509 42 E N 4.219 124.429 120.200 0.017 0.000 2.151 42 E HA 0.399 4.769 4.350 0.034 0.000 0.275 42 E C -0.382 176.250 176.600 0.055 0.000 0.936 42 E CA -0.081 56.338 56.400 0.031 0.000 0.777 42 E CB 1.983 31.701 29.700 0.030 0.000 1.108 42 E HN 0.708 nan 8.360 nan 0.000 0.401 43 T N 2.228 116.821 114.554 0.065 0.000 2.855 43 T HA 0.380 4.750 4.350 0.034 0.000 0.281 43 T C -0.939 173.839 174.700 0.131 0.000 1.007 43 T CA -0.520 61.633 62.100 0.088 0.000 1.009 43 T CB 0.832 69.737 68.868 0.061 0.000 0.983 43 T HN 0.326 nan 8.240 nan 0.000 0.455 44 Y N 2.290 122.595 120.300 0.009 0.000 2.350 44 Y HA 0.601 5.172 4.550 0.036 0.000 0.338 44 Y C -1.231 174.676 175.900 0.011 0.000 0.961 44 Y CA -0.800 57.303 58.100 0.005 0.000 1.100 44 Y CB 1.147 39.612 38.460 0.008 0.000 1.179 44 Y HN 0.437 nan 8.280 nan 0.000 0.454 45 V N 6.486 126.319 119.914 -0.134 0.000 2.577 45 V HA 0.584 4.724 4.120 0.034 0.000 0.303 45 V C -0.532 175.488 176.094 -0.124 0.000 1.042 45 V CA -1.016 61.245 62.300 -0.064 0.000 0.872 45 V CB 1.507 33.232 31.823 -0.163 0.000 0.998 45 V HN 0.710 nan 8.190 nan 0.000 0.423 46 K N 1.161 121.610 120.400 0.081 0.000 2.430 46 K HA 0.457 4.797 4.320 0.034 0.000 0.268 46 K C 1.416 178.162 176.600 0.243 0.000 1.043 46 K CA 0.161 56.501 56.287 0.089 0.000 0.899 46 K CB 2.194 34.765 32.500 0.118 0.000 1.472 46 K HN 0.822 nan 8.250 nan 0.000 0.451 47 T N -1.634 113.014 114.554 0.156 0.000 2.674 47 T HA -0.292 4.078 4.350 0.034 0.000 0.244 47 T C 1.286 176.043 174.700 0.094 0.000 1.199 47 T CA 2.295 64.482 62.100 0.146 0.000 1.119 47 T CB -0.577 68.330 68.868 0.066 0.000 0.825 47 T HN 0.756 nan 8.240 nan 0.000 0.476 48 G N 1.376 110.180 108.800 0.006 0.000 3.979 48 G HA2 0.570 4.550 3.960 0.034 0.000 0.287 48 G HA3 0.570 4.550 3.960 0.034 0.000 0.287 48 G C 0.126 174.906 174.900 -0.201 0.000 1.011 48 G CA 0.072 45.029 45.100 -0.237 0.000 0.818 48 G HN 0.871 nan 8.290 nan 0.000 0.470 49 M N -1.130 118.499 119.600 0.048 0.000 2.704 49 M HA 0.871 5.371 4.480 0.034 0.000 0.284 49 M C -2.116 174.367 176.300 0.306 0.000 1.275 49 M CA -0.979 54.393 55.300 0.119 0.000 0.811 49 M CB 2.662 35.322 32.600 0.099 0.000 1.741 49 M HN -0.207 nan 8.290 nan 0.000 0.458 50 V N 2.017 122.066 119.914 0.224 0.000 2.655 50 V HA 0.467 4.608 4.120 0.034 0.000 0.301 50 V C -1.216 174.969 176.094 0.152 0.000 1.082 50 V CA -0.585 61.844 62.300 0.215 0.000 0.899 50 V CB 2.052 34.010 31.823 0.225 0.000 1.014 50 V HN 0.797 nan 8.190 nan 0.000 0.429 51 L N 5.809 127.129 121.223 0.163 0.000 2.298 51 L HA 0.656 5.016 4.340 0.034 0.000 0.284 51 L C -0.975 175.955 176.870 0.101 0.000 1.013 51 L CA -0.545 54.366 54.840 0.117 0.000 0.824 51 L CB 1.729 43.853 42.059 0.108 0.000 1.221 51 L HN 0.478 nan 8.230 nan 0.000 0.418 52 V N 4.504 124.460 119.914 0.070 0.000 2.347 52 V HA 0.771 4.911 4.120 0.034 0.000 0.280 52 V C 0.532 176.648 176.094 0.037 0.000 1.021 52 V CA -0.333 62.001 62.300 0.057 0.000 0.847 52 V CB 0.964 32.819 31.823 0.053 0.000 0.990 52 V HN 0.895 nan 8.190 nan 0.000 0.444 53 G N 2.090 110.909 108.800 0.031 0.000 2.975 53 G HA2 0.919 4.899 3.960 0.034 0.000 0.291 53 G HA3 0.919 4.899 3.960 0.034 0.000 0.291 53 G C -0.151 174.754 174.900 0.007 0.000 1.334 53 G CA 0.016 45.124 45.100 0.013 0.000 0.843 53 G HN 1.408 nan 8.290 nan 0.000 0.548 54 G N -0.902 107.896 108.800 -0.003 0.000 2.337 54 G HA2 0.381 4.362 3.960 0.034 0.000 0.197 54 G HA3 0.381 4.362 3.960 0.034 0.000 0.197 54 G C -1.076 173.814 174.900 -0.016 0.000 1.238 54 G CA 0.118 45.213 45.100 -0.009 0.000 1.119 54 G HN 1.309 nan 8.290 nan 0.000 0.514 55 E N 0.075 120.262 120.200 -0.022 0.000 2.218 55 E HA 0.679 5.049 4.350 0.034 0.000 0.263 55 E C -0.986 175.593 176.600 -0.036 0.000 0.879 55 E CA -0.679 55.704 56.400 -0.028 0.000 0.762 55 E CB 2.063 31.747 29.700 -0.027 0.000 1.166 55 E HN 0.686 nan 8.360 nan 0.000 0.415 56 I N 1.765 122.309 120.570 -0.044 0.000 2.466 56 I HA 0.262 4.452 4.170 0.034 0.000 0.289 56 I C -0.675 175.398 176.117 -0.072 0.000 1.026 56 I CA -0.599 60.667 61.300 -0.056 0.000 1.078 56 I CB 2.408 40.372 38.000 -0.060 0.000 1.249 56 I HN 0.348 nan 8.210 nan 0.000 0.429 57 T N 3.654 118.165 114.554 -0.072 0.000 2.991 57 T HA 0.416 4.786 4.350 0.034 0.000 0.347 57 T C -0.390 174.256 174.700 -0.090 0.000 1.122 57 T CA -0.377 61.675 62.100 -0.080 0.000 1.062 57 T CB 1.073 69.908 68.868 -0.056 0.000 1.043 57 T HN 0.672 nan 8.240 nan 0.000 0.491 58 T N 0.249 114.723 114.554 -0.133 0.000 2.843 58 T HA 0.493 4.863 4.350 0.034 0.000 0.302 58 T C 0.965 175.539 174.700 -0.210 0.000 1.232 58 T CA -0.273 61.742 62.100 -0.141 0.000 1.009 58 T CB 1.500 70.288 68.868 -0.135 0.000 1.254 58 T HN 0.329 nan 8.240 nan 0.000 0.504 59 S N 1.113 116.713 115.700 -0.166 0.000 2.535 59 S HA 0.497 4.987 4.470 0.034 0.000 0.214 59 S C 1.010 175.470 174.600 -0.233 0.000 0.980 59 S CA 0.155 58.252 58.200 -0.172 0.000 0.907 59 S CB -0.197 62.974 63.200 -0.048 0.000 0.790 59 S HN 1.001 nan 8.310 nan 0.000 0.510 60 A N 0.927 123.616 122.820 -0.219 0.000 2.406 60 A HA 0.520 4.860 4.320 0.034 0.000 0.243 60 A C -0.769 176.629 177.584 -0.310 0.000 1.082 60 A CA -0.339 51.615 52.037 -0.139 0.000 0.786 60 A CB -0.017 18.940 19.000 -0.072 0.000 1.029 60 A HN 0.679 nan 8.150 nan 0.000 0.495 61 W N 1.031 122.340 121.300 0.014 0.000 2.499 61 W HA 0.494 5.175 4.660 0.035 0.000 0.320 61 W C -0.330 176.199 176.519 0.017 0.000 1.010 61 W CA -0.512 56.842 57.345 0.014 0.000 1.267 61 W CB 2.006 31.473 29.460 0.012 0.000 1.316 61 W HN 0.728 nan 8.180 nan 0.000 0.431 62 V N -0.318 119.719 119.914 0.205 0.000 3.074 62 V HA 0.629 4.769 4.120 0.034 0.000 0.314 62 V C -1.064 175.112 176.094 0.137 0.000 1.117 62 V CA -0.910 61.473 62.300 0.139 0.000 1.014 62 V CB 2.299 34.166 31.823 0.074 0.000 1.057 62 V HN 0.340 nan 8.190 nan 0.000 0.438 63 D N 1.744 122.206 120.400 0.103 0.000 2.472 63 D HA 0.377 5.037 4.640 0.034 0.000 0.234 63 D C 1.097 177.440 176.300 0.072 0.000 1.088 63 D CA -0.547 53.506 54.000 0.089 0.000 0.882 63 D CB 1.066 41.912 40.800 0.076 0.000 1.037 63 D HN 0.416 nan 8.370 nan 0.000 0.520 64 I N 2.854 123.465 120.570 0.069 0.000 2.163 64 I HA -0.232 3.959 4.170 0.034 0.000 0.243 64 I C 2.138 178.292 176.117 0.062 0.000 1.085 64 I CA 1.132 62.469 61.300 0.061 0.000 1.347 64 I CB -1.045 36.988 38.000 0.055 0.000 1.044 64 I HN 0.587 nan 8.210 nan 0.000 0.408 65 E N 1.346 121.581 120.200 0.059 0.000 2.038 65 E HA -0.286 4.084 4.350 0.034 0.000 0.195 65 E C 2.066 178.701 176.600 0.059 0.000 1.000 65 E CA 1.880 58.314 56.400 0.057 0.000 0.803 65 E CB -0.052 29.676 29.700 0.047 0.000 0.750 65 E HN 0.319 nan 8.360 nan 0.000 0.448 66 E N 0.473 120.706 120.200 0.056 0.000 2.031 66 E HA -0.135 4.235 4.350 0.034 0.000 0.193 66 E C 2.047 178.683 176.600 0.061 0.000 0.994 66 E CA 1.359 57.793 56.400 0.055 0.000 0.800 66 E CB -0.257 29.474 29.700 0.052 0.000 0.752 66 E HN 0.416 nan 8.360 nan 0.000 0.447 67 I N 0.237 120.845 120.570 0.063 0.000 2.208 67 I HA -0.312 3.879 4.170 0.034 0.000 0.245 67 I C 2.110 178.269 176.117 0.071 0.000 1.097 67 I CA 1.456 62.794 61.300 0.065 0.000 1.363 67 I CB -0.322 37.716 38.000 0.064 0.000 1.051 67 I HN 0.138 nan 8.210 nan 0.000 0.413 68 T N 0.322 114.920 114.554 0.074 0.000 2.614 68 T HA -0.144 4.226 4.350 0.034 0.000 0.263 68 T C 2.020 176.780 174.700 0.099 0.000 1.055 68 T CA 1.094 63.246 62.100 0.086 0.000 1.162 68 T CB -0.285 68.636 68.868 0.090 0.000 0.863 68 T HN 0.250 nan 8.240 nan 0.000 0.414 69 R N 1.259 121.815 120.500 0.094 0.000 2.113 69 R HA -0.119 4.241 4.340 0.034 0.000 0.244 69 R C 2.341 178.699 176.300 0.097 0.000 1.142 69 R CA 1.554 57.713 56.100 0.099 0.000 0.953 69 R CB -0.594 29.751 30.300 0.074 0.000 0.860 69 R HN 0.374 nan 8.270 nan 0.000 0.438 70 N N -0.133 118.614 118.700 0.080 0.000 2.120 70 N HA -0.100 4.660 4.740 0.034 0.000 0.188 70 N C 1.751 177.309 175.510 0.079 0.000 1.024 70 N CA 1.569 54.663 53.050 0.073 0.000 0.852 70 N CB -0.574 37.950 38.487 0.062 0.000 1.003 70 N HN 0.175 nan 8.380 nan 0.000 0.424 71 T N 0.662 115.265 114.554 0.082 0.000 2.777 71 T HA -0.027 4.343 4.350 0.034 0.000 0.266 71 T C 2.119 176.876 174.700 0.095 0.000 1.040 71 T CA 0.665 62.814 62.100 0.082 0.000 1.141 71 T CB -0.256 68.659 68.868 0.077 0.000 0.868 71 T HN -0.039 nan 8.240 nan 0.000 0.444 72 V N 1.086 121.071 119.914 0.118 0.000 2.307 72 V HA -0.120 4.020 4.120 0.034 0.000 0.245 72 V C 2.661 178.854 176.094 0.165 0.000 1.045 72 V CA 1.613 64.007 62.300 0.156 0.000 1.024 72 V CB -0.503 31.454 31.823 0.223 0.000 0.651 72 V HN 0.337 nan 8.190 nan 0.000 0.449 73 R N -0.130 120.456 120.500 0.143 0.000 2.112 73 R HA -0.287 4.073 4.340 0.034 0.000 0.242 73 R C 2.287 178.639 176.300 0.088 0.000 1.137 73 R CA 2.540 58.711 56.100 0.118 0.000 0.944 73 R CB -0.274 30.080 30.300 0.091 0.000 0.857 73 R HN 0.569 nan 8.270 nan 0.000 0.435 74 E N 0.001 120.247 120.200 0.076 0.000 2.085 74 E HA -0.194 4.176 4.350 0.034 0.000 0.194 74 E C 1.944 178.576 176.600 0.053 0.000 0.994 74 E CA 1.574 58.009 56.400 0.058 0.000 0.801 74 E CB -0.110 29.625 29.700 0.059 0.000 0.743 74 E HN 0.366 nan 8.360 nan 0.000 0.453 75 I N -1.042 119.569 120.570 0.068 0.000 2.151 75 I HA -0.272 3.918 4.170 0.034 0.000 0.243 75 I C 1.857 177.968 176.117 -0.010 0.000 1.080 75 I CA 1.671 63.004 61.300 0.055 0.000 1.339 75 I CB -0.022 38.035 38.000 0.096 0.000 1.039 75 I HN 0.403 nan 8.210 nan 0.000 0.409 76 G N -2.232 106.565 108.800 -0.006 0.000 3.033 76 G HA2 -0.168 3.812 3.960 0.034 0.000 0.208 76 G HA3 -0.168 3.812 3.960 0.034 0.000 0.208 76 G C -0.146 174.695 174.900 -0.099 0.000 1.006 76 G CA -0.641 44.400 45.100 -0.098 0.000 0.808 76 G HN 0.103 nan 8.290 nan 0.000 0.499 77 Y N 1.857 122.213 120.300 0.092 0.000 2.637 77 Y HA 0.380 4.945 4.550 0.025 0.000 0.350 77 Y C 1.324 177.319 175.900 0.157 0.000 1.069 77 Y CA 0.735 58.922 58.100 0.145 0.000 1.397 77 Y CB 1.173 39.764 38.460 0.218 0.000 1.163 77 Y HN 0.408 nan 8.280 nan 0.000 0.527 78 V N -0.349 119.718 119.914 0.255 0.000 3.172 78 V HA 0.402 4.542 4.120 0.034 0.000 0.343 78 V C -0.623 175.593 176.094 0.203 0.000 1.429 78 V CA -0.386 62.029 62.300 0.190 0.000 1.149 78 V CB -0.561 31.339 31.823 0.129 0.000 1.106 78 V HN 0.785 nan 8.190 nan 0.000 0.526 79 H N -0.359 118.786 119.070 0.126 0.000 3.079 79 H HA 0.457 5.032 4.556 0.032 0.000 0.356 79 H C 1.091 176.479 175.328 0.099 0.000 1.221 79 H CA 0.359 56.459 56.048 0.087 0.000 1.185 79 H CB 2.412 32.217 29.762 0.072 0.000 1.882 79 H HN 0.077 nan 8.280 nan 0.000 0.543 80 S N 1.616 117.494 115.700 0.296 0.000 2.442 80 S HA -0.164 4.326 4.470 0.034 0.000 0.236 80 S C 1.183 175.953 174.600 0.283 0.000 1.007 80 S CA 1.606 59.942 58.200 0.226 0.000 0.965 80 S CB -0.046 63.223 63.200 0.114 0.000 0.773 80 S HN 0.661 nan 8.310 nan 0.000 0.504 81 D N 2.476 123.129 120.400 0.421 0.000 2.158 81 D HA -0.084 4.576 4.640 0.034 0.000 0.197 81 D C 1.732 178.085 176.300 0.088 0.000 0.995 81 D CA 1.537 55.580 54.000 0.072 0.000 0.846 81 D CB -0.357 40.228 40.800 -0.359 0.000 0.941 81 D HN 0.638 nan 8.370 nan 0.000 0.456 82 M N -2.099 117.602 119.600 0.169 0.000 2.494 82 M HA 0.321 4.821 4.480 0.034 0.000 0.232 82 M C 1.441 177.930 176.300 0.315 0.000 1.137 82 M CA 0.572 56.010 55.300 0.231 0.000 1.012 82 M CB 0.836 33.599 32.600 0.271 0.000 1.567 82 M HN 0.061 nan 8.290 nan 0.000 0.486 83 G N 1.447 110.381 108.800 0.224 0.000 2.284 83 G HA2 -0.281 3.699 3.960 0.034 0.000 0.230 83 G HA3 -0.281 3.699 3.960 0.034 0.000 0.230 83 G C -0.143 174.850 174.900 0.156 0.000 1.021 83 G CA -0.235 44.961 45.100 0.160 0.000 0.619 83 G HN 0.460 nan 8.290 nan 0.000 0.510 84 F N 0.940 120.874 119.950 -0.027 0.000 2.613 84 F HA 0.636 5.190 4.527 0.045 0.000 0.310 84 F C -1.603 174.246 175.800 0.081 0.000 1.085 84 F CA -0.603 57.331 58.000 -0.109 0.000 0.945 84 F CB 2.504 41.211 39.000 -0.488 0.000 1.298 84 F HN 0.024 nan 8.300 nan 0.000 0.455 85 D N 2.663 123.056 120.400 -0.011 0.000 2.763 85 D HA 0.445 5.105 4.640 0.034 0.000 0.235 85 D C 0.215 176.542 176.300 0.045 0.000 1.334 85 D CA 0.060 54.117 54.000 0.095 0.000 0.950 85 D CB 1.914 42.721 40.800 0.013 0.000 1.433 85 D HN 0.658 nan 8.370 nan 0.000 0.580 86 A N 4.166 127.101 122.820 0.192 0.000 1.948 86 A HA -0.253 4.088 4.320 0.034 0.000 0.220 86 A C 1.646 179.270 177.584 0.067 0.000 1.177 86 A CA 1.564 53.698 52.037 0.162 0.000 0.636 86 A CB -0.456 18.646 19.000 0.171 0.000 0.815 86 A HN 0.755 nan 8.150 nan 0.000 0.449 87 N N -0.011 118.713 118.700 0.040 0.000 2.250 87 N HA -0.094 4.666 4.740 0.034 0.000 0.181 87 N C 1.512 177.008 175.510 -0.025 0.000 1.017 87 N CA 1.601 54.657 53.050 0.010 0.000 0.866 87 N CB -0.164 38.326 38.487 0.005 0.000 0.985 87 N HN 0.639 nan 8.380 nan 0.000 0.429 88 S N 0.250 115.915 115.700 -0.058 0.000 2.539 88 S HA 0.133 4.624 4.470 0.034 0.000 0.221 88 S C 1.151 175.664 174.600 -0.145 0.000 0.987 88 S CA -0.780 57.367 58.200 -0.088 0.000 0.929 88 S CB -0.794 62.352 63.200 -0.090 0.000 0.832 88 S HN 0.430 nan 8.310 nan 0.000 0.492 89 C N 1.696 120.875 119.300 -0.203 0.000 2.480 89 C HA 0.888 5.368 4.460 0.034 0.000 0.358 89 C C 0.802 175.702 174.990 -0.151 0.000 1.309 89 C CA -0.714 58.111 59.018 -0.322 0.000 2.465 89 C CB -0.131 27.225 27.740 -0.640 0.000 2.379 89 C HN 0.590 nan 8.230 nan 0.000 0.642 90 A N 1.062 123.808 122.820 -0.124 0.000 2.310 90 A HA 0.660 5.000 4.320 0.034 0.000 0.299 90 A C -0.468 177.127 177.584 0.018 0.000 1.147 90 A CA -0.434 51.581 52.037 -0.037 0.000 0.818 90 A CB 0.394 19.380 19.000 -0.024 0.000 1.096 90 A HN 1.301 nan 8.150 nan 0.000 0.495 91 V N 4.157 124.089 119.914 0.031 0.000 2.376 91 V HA 0.347 4.487 4.120 0.034 0.000 0.287 91 V C -0.404 175.718 176.094 0.045 0.000 1.015 91 V CA -0.402 61.932 62.300 0.056 0.000 0.834 91 V CB 0.973 32.831 31.823 0.057 0.000 1.001 91 V HN 0.741 nan 8.190 nan 0.000 0.428 92 L N 3.154 124.408 121.223 0.052 0.000 2.330 92 L HA 0.727 5.087 4.340 0.034 0.000 0.271 92 L C 0.002 176.894 176.870 0.038 0.000 1.013 92 L CA -0.173 54.690 54.840 0.037 0.000 0.816 92 L CB 2.318 44.395 42.059 0.030 0.000 1.287 92 L HN 0.611 nan 8.230 nan 0.000 0.435 93 S N 1.143 116.859 115.700 0.027 0.000 2.571 93 S HA 0.701 5.191 4.470 0.034 0.000 0.284 93 S C -0.336 174.271 174.600 0.012 0.000 1.128 93 S CA -0.482 57.733 58.200 0.024 0.000 0.970 93 S CB 2.022 65.240 63.200 0.029 0.000 1.039 93 S HN 0.679 nan 8.310 nan 0.000 0.485 94 A N 3.428 126.252 122.820 0.006 0.000 3.317 94 A HA 0.602 4.942 4.320 0.034 0.000 0.307 94 A C -0.611 176.971 177.584 -0.004 0.000 1.003 94 A CA -0.388 51.647 52.037 -0.003 0.000 0.882 94 A CB -0.268 18.723 19.000 -0.015 0.000 1.136 94 A HN 0.748 nan 8.150 nan 0.000 0.488 95 I N 1.567 122.136 120.570 -0.003 0.000 2.355 95 I HA 0.529 4.719 4.170 0.034 0.000 0.288 95 I C 0.940 177.047 176.117 -0.016 0.000 0.999 95 I CA -0.366 60.928 61.300 -0.010 0.000 1.163 95 I CB 1.816 39.809 38.000 -0.011 0.000 1.316 95 I HN 0.470 nan 8.210 nan 0.000 0.454 96 G N 5.006 113.794 108.800 -0.019 0.000 2.642 96 G HA2 0.591 4.571 3.960 0.034 0.000 0.291 96 G HA3 0.591 4.571 3.960 0.034 0.000 0.291 96 G C -0.726 174.156 174.900 -0.031 0.000 1.345 96 G CA -0.633 44.453 45.100 -0.022 0.000 1.043 96 G HN 0.432 nan 8.290 nan 0.000 0.528 97 K N -0.403 119.978 120.400 -0.031 0.000 2.123 97 K HA 0.309 4.650 4.320 0.034 0.000 0.248 97 K C 0.179 176.760 176.600 -0.031 0.000 0.969 97 K CA -0.472 55.792 56.287 -0.038 0.000 0.882 97 K CB 1.701 34.178 32.500 -0.039 0.000 1.080 97 K HN 0.535 nan 8.250 nan 0.000 0.441 98 Q N 1.262 121.042 119.800 -0.034 0.000 2.330 98 Q HA -0.004 4.356 4.340 0.034 0.000 0.279 98 Q C -0.507 175.479 176.000 -0.023 0.000 1.024 98 Q CA 0.027 55.813 55.803 -0.028 0.000 0.900 98 Q CB 0.788 29.508 28.738 -0.029 0.000 1.221 98 Q HN 0.592 nan 8.270 nan 0.000 0.396 99 S N 5.312 121.000 115.700 -0.020 0.000 2.525 99 S HA 0.099 4.589 4.470 0.034 0.000 0.285 99 S C -1.542 173.049 174.600 -0.016 0.000 1.283 99 S CA -1.065 57.125 58.200 -0.017 0.000 1.072 99 S CB 0.761 63.952 63.200 -0.015 0.000 0.867 99 S HN 0.632 nan 8.310 nan 0.000 0.492 100 P HA -0.084 nan 4.420 nan 0.000 0.218 100 P C 0.705 177.997 177.300 -0.013 0.000 1.149 100 P CA 1.058 64.149 63.100 -0.014 0.000 0.817 100 P CB 0.006 31.699 31.700 -0.013 0.000 0.785 101 D N -0.050 120.343 120.400 -0.012 0.000 2.123 101 D HA -0.127 4.533 4.640 0.034 0.000 0.196 101 D C 2.095 178.388 176.300 -0.011 0.000 0.992 101 D CA 0.984 54.978 54.000 -0.011 0.000 0.833 101 D CB -0.685 40.109 40.800 -0.010 0.000 0.954 101 D HN 0.224 nan 8.370 nan 0.000 0.455 102 I N 0.473 121.036 120.570 -0.012 0.000 2.233 102 I HA -0.200 3.990 4.170 0.034 0.000 0.243 102 I C 2.309 178.419 176.117 -0.011 0.000 1.093 102 I CA 0.647 61.940 61.300 -0.011 0.000 1.380 102 I CB -0.331 37.660 38.000 -0.014 0.000 1.067 102 I HN 0.055 nan 8.210 nan 0.000 0.413 103 N N 1.456 120.149 118.700 -0.012 0.000 2.094 103 N HA -0.273 4.488 4.740 0.034 0.000 0.191 103 N C 1.900 177.400 175.510 -0.016 0.000 1.023 103 N CA 1.850 54.893 53.050 -0.012 0.000 0.857 103 N CB -0.005 38.474 38.487 -0.014 0.000 1.013 103 N HN 0.555 nan 8.380 nan 0.000 0.426 104 Q N -0.817 118.972 119.800 -0.017 0.000 2.226 104 Q HA -0.053 4.307 4.340 0.034 0.000 0.204 104 Q C 1.861 177.846 176.000 -0.025 0.000 0.975 104 Q CA 1.551 57.341 55.803 -0.022 0.000 0.866 104 Q CB -0.381 28.346 28.738 -0.018 0.000 0.915 104 Q HN 0.264 nan 8.270 nan 0.000 0.440 105 G N 0.342 109.131 108.800 -0.018 0.000 2.744 105 G HA2 0.081 4.061 3.960 0.034 0.000 0.211 105 G HA3 0.081 4.061 3.960 0.034 0.000 0.211 105 G C 1.284 176.174 174.900 -0.017 0.000 1.146 105 G CA 0.175 45.266 45.100 -0.016 0.000 0.787 105 G HN 0.195 nan 8.290 nan 0.000 0.534 106 V N 0.631 120.536 119.914 -0.015 0.000 2.391 106 V HA 0.082 4.223 4.120 0.034 0.000 0.237 106 V C 0.345 176.400 176.094 -0.064 0.000 1.046 106 V CA 0.941 63.242 62.300 0.003 0.000 1.053 106 V CB 0.041 31.885 31.823 0.035 0.000 0.704 106 V HN 0.149 nan 8.190 nan 0.000 0.475 107 D N 1.212 121.575 120.400 -0.063 0.000 2.428 107 D HA 0.407 5.068 4.640 0.034 0.000 0.221 107 D C 0.024 176.258 176.300 -0.111 0.000 1.123 107 D CA 0.011 53.942 54.000 -0.115 0.000 0.869 107 D CB 0.898 41.670 40.800 -0.048 0.000 1.032 107 D HN 0.291 nan 8.370 nan 0.000 0.506 108 R N 0.478 120.884 120.500 -0.155 0.000 2.797 108 R HA 0.633 4.993 4.340 0.034 0.000 0.251 108 R C 1.400 177.638 176.300 -0.102 0.000 1.107 108 R CA -0.765 55.270 56.100 -0.108 0.000 1.084 108 R CB 0.686 30.924 30.300 -0.103 0.000 1.205 108 R HN 0.270 nan 8.270 nan 0.000 0.515 109 A N 0.608 123.386 122.820 -0.070 0.000 1.870 109 A HA -0.205 4.135 4.320 0.034 0.000 0.219 109 A C 0.704 178.249 177.584 -0.065 0.000 1.224 109 A CA 1.919 53.923 52.037 -0.055 0.000 0.650 109 A CB -0.748 18.228 19.000 -0.040 0.000 0.836 109 A HN 0.702 nan 8.150 nan 0.000 0.454 110 D N -0.774 119.585 120.400 -0.069 0.000 2.343 110 D HA 0.298 4.958 4.640 0.034 0.000 0.255 110 D C -1.819 174.409 176.300 -0.119 0.000 1.187 110 D CA -2.208 51.751 54.000 -0.068 0.000 0.875 110 D CB 1.109 41.879 40.800 -0.050 0.000 1.136 110 D HN -0.012 nan 8.370 nan 0.000 0.469 111 P HA -0.136 nan 4.420 nan 0.000 0.218 111 P C 1.398 178.580 177.300 -0.196 0.000 1.148 111 P CA 0.504 63.501 63.100 -0.172 0.000 0.822 111 P CB 0.282 31.961 31.700 -0.035 0.000 0.784 112 L N 0.426 121.612 121.223 -0.063 0.000 2.017 112 L HA -0.160 4.200 4.340 0.034 0.000 0.208 112 L C 2.400 179.250 176.870 -0.034 0.000 1.073 112 L CA 1.922 56.767 54.840 0.008 0.000 0.745 112 L CB -2.220 39.854 42.059 0.025 0.000 0.894 112 L HN 0.195 nan 8.230 nan 0.000 0.432 113 E N 0.148 120.302 120.200 -0.077 0.000 2.333 113 E HA -0.187 4.183 4.350 0.034 0.000 0.198 113 E C 0.511 177.030 176.600 -0.136 0.000 1.007 113 E CA 0.057 56.414 56.400 -0.071 0.000 0.845 113 E CB -0.198 29.465 29.700 -0.062 0.000 0.766 113 E HN 0.526 nan 8.360 nan 0.000 0.507 114 Q N 1.264 120.857 119.800 -0.346 0.000 2.304 114 Q HA 0.047 4.407 4.340 0.034 0.000 0.315 114 Q C 0.283 176.169 176.000 -0.190 0.000 1.075 114 Q CA 0.377 55.838 55.803 -0.570 0.000 0.988 114 Q CB 0.713 28.419 28.738 -1.719 0.000 1.146 114 Q HN 0.346 nan 8.270 nan 0.000 0.383 115 G N 1.136 109.903 108.800 -0.056 0.000 2.504 115 G HA2 0.488 4.468 3.960 0.034 0.000 0.288 115 G HA3 0.488 4.468 3.960 0.034 0.000 0.288 115 G C -0.546 174.427 174.900 0.122 0.000 1.182 115 G CA -0.335 44.805 45.100 0.067 0.000 0.894 115 G HN 0.775 nan 8.290 nan 0.000 0.521 116 A N -0.307 122.559 122.820 0.076 0.000 2.531 116 A HA 0.460 4.800 4.320 0.034 0.000 0.236 116 A C 1.782 179.353 177.584 -0.022 0.000 1.062 116 A CA 0.604 52.626 52.037 -0.025 0.000 0.760 116 A CB 0.253 19.237 19.000 -0.026 0.000 0.995 116 A HN 1.379 nan 8.150 nan 0.000 0.501 117 G N 0.229 108.986 108.800 -0.073 0.000 2.470 117 G HA2 0.180 4.160 3.960 0.034 0.000 0.220 117 G HA3 0.180 4.160 3.960 0.034 0.000 0.220 117 G C 0.378 175.252 174.900 -0.044 0.000 1.121 117 G CA 1.408 46.475 45.100 -0.054 0.000 0.766 117 G HN 0.902 nan 8.290 nan 0.000 0.553 118 D N -2.557 117.815 120.400 -0.047 0.000 2.738 118 D HA 0.181 4.841 4.640 0.034 0.000 0.308 118 D C -0.608 175.697 176.300 0.009 0.000 1.311 118 D CA -0.638 53.350 54.000 -0.020 0.000 0.799 118 D CB 0.119 40.901 40.800 -0.031 0.000 1.332 118 D HN 0.185 nan 8.370 nan 0.000 0.441 119 Q N 0.314 120.128 119.800 0.023 0.000 2.199 119 Q HA 0.707 5.067 4.340 0.034 0.000 0.232 119 Q C 0.167 176.196 176.000 0.048 0.000 0.969 119 Q CA -0.463 55.370 55.803 0.050 0.000 0.925 119 Q CB 1.689 30.446 28.738 0.032 0.000 1.198 119 Q HN 0.671 nan 8.270 nan 0.000 0.494 120 G N 0.027 108.865 108.800 0.063 0.000 2.359 120 G HA2 0.288 4.268 3.960 0.034 0.000 0.314 120 G HA3 0.288 4.268 3.960 0.034 0.000 0.314 120 G C -1.630 173.301 174.900 0.051 0.000 1.364 120 G CA -0.540 44.588 45.100 0.046 0.000 0.978 120 G HN 1.006 nan 8.290 nan 0.000 0.615 121 L N -1.824 119.399 121.223 0.001 0.000 2.370 121 L HA 1.004 5.364 4.340 0.034 0.000 0.266 121 L C 0.048 176.854 176.870 -0.106 0.000 1.002 121 L CA -1.317 53.471 54.840 -0.088 0.000 0.818 121 L CB 2.240 44.188 42.059 -0.184 0.000 1.325 121 L HN 0.756 nan 8.230 nan 0.000 0.418 122 M N 1.348 120.845 119.600 -0.171 0.000 2.457 122 M HA 0.560 5.060 4.480 0.034 0.000 0.300 122 M C -1.665 174.506 176.300 -0.214 0.000 1.141 122 M CA -0.382 54.855 55.300 -0.104 0.000 0.901 122 M CB 1.513 34.135 32.600 0.037 0.000 1.687 122 M HN 0.603 nan 8.290 nan 0.000 0.449 123 F N 0.392 120.373 119.950 0.051 0.000 2.467 123 F HA 0.742 5.286 4.527 0.029 0.000 0.336 123 F C 0.835 176.717 175.800 0.136 0.000 1.123 123 F CA -0.540 57.498 58.000 0.064 0.000 0.964 123 F CB 2.360 41.387 39.000 0.045 0.000 1.136 123 F HN 0.813 nan 8.300 nan 0.000 0.447 124 G N 2.103 111.086 108.800 0.305 0.000 2.441 124 G HA2 0.533 4.513 3.960 0.034 0.000 0.334 124 G HA3 0.533 4.513 3.960 0.034 0.000 0.334 124 G C -2.444 172.512 174.900 0.093 0.000 1.161 124 G CA -0.477 44.745 45.100 0.202 0.000 0.935 124 G HN 0.532 nan 8.290 nan 0.000 0.488 125 Y N -0.281 119.830 120.300 -0.315 0.000 2.552 125 Y HA 0.624 5.192 4.550 0.031 0.000 0.337 125 Y C -0.637 175.092 175.900 -0.285 0.000 1.094 125 Y CA -0.692 57.099 58.100 -0.514 0.000 1.028 125 Y CB 2.094 39.835 38.460 -1.199 0.000 1.321 125 Y HN 0.964 nan 8.280 nan 0.000 0.456 126 A N 2.686 125.000 122.820 -0.843 0.000 2.549 126 A HA 0.784 5.124 4.320 0.034 0.000 0.297 126 A C -1.327 175.809 177.584 -0.746 0.000 1.061 126 A CA -0.345 51.363 52.037 -0.549 0.000 0.690 126 A CB 2.000 20.834 19.000 -0.277 0.000 1.287 126 A HN 0.756 nan 8.150 nan 0.000 0.402 127 T N 0.054 114.374 114.554 -0.391 0.000 2.982 127 T HA 0.419 4.789 4.350 0.034 0.000 0.321 127 T C -0.193 174.434 174.700 -0.122 0.000 1.229 127 T CA -0.144 61.787 62.100 -0.281 0.000 1.044 127 T CB 0.863 69.600 68.868 -0.220 0.000 1.184 127 T HN 0.971 nan 8.240 nan 0.000 0.477 128 N N 2.598 121.245 118.700 -0.089 0.000 2.434 128 N HA 0.056 4.816 4.740 0.034 0.000 0.196 128 N C 0.998 176.503 175.510 -0.009 0.000 1.183 128 N CA 0.110 53.136 53.050 -0.041 0.000 0.849 128 N CB -0.046 38.421 38.487 -0.033 0.000 0.992 128 N HN 0.776 nan 8.380 nan 0.000 0.460 129 E N -0.179 120.017 120.200 -0.006 0.000 2.204 129 E HA -0.097 4.273 4.350 0.034 0.000 0.195 129 E C -0.182 176.452 176.600 0.058 0.000 0.990 129 E CA 1.095 57.513 56.400 0.029 0.000 0.821 129 E CB 0.189 29.905 29.700 0.026 0.000 0.750 129 E HN 0.607 nan 8.360 nan 0.000 0.477 130 T N -3.429 111.150 114.554 0.042 0.000 2.868 130 T HA 0.148 4.518 4.350 0.034 0.000 0.306 130 T C 0.062 174.780 174.700 0.031 0.000 1.224 130 T CA -0.763 61.369 62.100 0.053 0.000 1.012 130 T CB 1.457 70.355 68.868 0.051 0.000 1.221 130 T HN -0.272 nan 8.240 nan 0.000 0.499 131 D N 0.906 121.324 120.400 0.031 0.000 2.133 131 D HA -0.140 4.520 4.640 0.034 0.000 0.192 131 D C 2.046 178.352 176.300 0.009 0.000 1.001 131 D CA 2.091 56.101 54.000 0.016 0.000 0.844 131 D CB -0.471 40.337 40.800 0.014 0.000 0.944 131 D HN 0.665 nan 8.370 nan 0.000 0.447 132 V N -1.210 118.712 119.914 0.014 0.000 3.602 132 V HA 0.078 4.218 4.120 0.034 0.000 0.289 132 V C 0.373 176.488 176.094 0.034 0.000 1.265 132 V CA -0.200 62.111 62.300 0.018 0.000 1.202 132 V CB -0.792 31.042 31.823 0.018 0.000 1.012 132 V HN 0.098 nan 8.190 nan 0.000 0.431 133 L N -1.706 119.529 121.223 0.019 0.000 3.737 133 L HA -0.180 4.180 4.340 0.034 0.000 0.418 133 L C 0.153 177.045 176.870 0.038 0.000 1.216 133 L CA 1.331 56.173 54.840 0.002 0.000 0.915 133 L CB -2.285 39.758 42.059 -0.026 0.000 1.834 133 L HN 0.526 nan 8.230 nan 0.000 0.943 134 M N -0.576 119.075 119.600 0.084 0.000 2.644 134 M HA 0.575 5.075 4.480 0.034 0.000 0.316 134 M C -1.964 174.414 176.300 0.130 0.000 1.200 134 M CA -2.262 53.141 55.300 0.171 0.000 0.944 134 M CB 1.658 34.379 32.600 0.201 0.000 1.691 134 M HN -0.245 nan 8.290 nan 0.000 0.471 135 P HA 0.189 nan 4.420 nan 0.000 0.272 135 P C -0.192 177.123 177.300 0.024 0.000 1.223 135 P CA 0.004 63.160 63.100 0.092 0.000 0.784 135 P CB 0.426 32.194 31.700 0.112 0.000 0.923 136 A N 4.278 127.057 122.820 -0.069 0.000 1.854 136 A HA -0.020 4.321 4.320 0.034 0.000 0.214 136 A C -0.538 176.937 177.584 -0.182 0.000 1.192 136 A CA 1.609 53.570 52.037 -0.127 0.000 0.611 136 A CB -2.406 16.482 19.000 -0.186 0.000 0.832 136 A HN 0.429 nan 8.150 nan 0.000 0.442 137 P HA -0.207 nan 4.420 nan 0.000 0.217 137 P C 1.500 178.917 177.300 0.195 0.000 1.158 137 P CA 1.402 64.457 63.100 -0.076 0.000 0.887 137 P CB -0.088 31.704 31.700 0.154 0.000 0.792 138 I N -0.770 119.872 120.570 0.121 0.000 2.439 138 I HA -0.166 4.024 4.170 0.034 0.000 0.251 138 I C 1.915 178.046 176.117 0.024 0.000 1.139 138 I CA 1.839 63.167 61.300 0.047 0.000 1.438 138 I CB -1.164 36.887 38.000 0.085 0.000 1.085 138 I HN 0.005 nan 8.210 nan 0.000 0.427 139 T N -1.819 112.766 114.554 0.051 0.000 2.777 139 T HA -0.220 4.150 4.350 0.034 0.000 0.266 139 T C 1.915 176.592 174.700 -0.038 0.000 1.040 139 T CA 1.570 63.663 62.100 -0.013 0.000 1.141 139 T CB -1.006 67.736 68.868 -0.210 0.000 0.868 139 T HN 0.340 nan 8.240 nan 0.000 0.444 140 Y N 1.983 122.447 120.300 0.274 0.000 2.263 140 Y HA 0.368 4.940 4.550 0.037 0.000 0.292 140 Y C 3.046 179.102 175.900 0.259 0.000 1.130 140 Y CA 0.048 58.336 58.100 0.313 0.000 1.179 140 Y CB -1.015 37.740 38.460 0.491 0.000 0.998 140 Y HN 0.330 nan 8.280 nan 0.000 0.532 141 A N -0.479 122.549 122.820 0.347 0.000 1.902 141 A HA -0.212 4.128 4.320 0.034 0.000 0.217 141 A C 1.943 179.665 177.584 0.229 0.000 1.181 141 A CA 1.832 54.012 52.037 0.238 0.000 0.623 141 A CB -0.817 18.265 19.000 0.138 0.000 0.818 141 A HN 0.435 nan 8.150 nan 0.000 0.443 142 H N -0.022 119.178 119.070 0.216 0.000 2.321 142 H HA -0.056 4.527 4.556 0.045 0.000 0.300 142 H C 2.308 177.737 175.328 0.169 0.000 1.087 142 H CA 1.734 57.914 56.048 0.219 0.000 1.319 142 H CB -0.261 29.613 29.762 0.187 0.000 1.379 142 H HN 0.508 nan 8.280 nan 0.000 0.501 143 R N 0.126 120.788 120.500 0.270 0.000 2.105 143 R HA -0.106 4.254 4.340 0.034 0.000 0.239 143 R C 2.609 179.003 176.300 0.157 0.000 1.135 143 R CA 0.987 57.185 56.100 0.164 0.000 0.967 143 R CB -0.370 30.045 30.300 0.192 0.000 0.861 143 R HN 0.243 nan 8.270 nan 0.000 0.442 144 L N 0.513 121.865 121.223 0.214 0.000 1.994 144 L HA -0.183 4.178 4.340 0.034 0.000 0.208 144 L C 2.597 179.566 176.870 0.164 0.000 1.071 144 L CA 1.369 56.320 54.840 0.184 0.000 0.745 144 L CB -0.684 41.499 42.059 0.208 0.000 0.892 144 L HN 0.125 nan 8.230 nan 0.000 0.431 145 V N -3.211 116.836 119.914 0.221 0.000 2.515 145 V HA -0.274 3.866 4.120 0.034 0.000 0.250 145 V C 2.201 178.426 176.094 0.217 0.000 1.058 145 V CA 1.597 64.049 62.300 0.253 0.000 1.064 145 V CB -0.848 31.186 31.823 0.352 0.000 0.675 145 V HN 0.497 nan 8.190 nan 0.000 0.461 146 Q N 0.320 120.167 119.800 0.079 0.000 2.167 146 Q HA -0.222 4.138 4.340 0.034 0.000 0.202 146 Q C 2.434 178.348 176.000 -0.143 0.000 0.970 146 Q CA 1.880 57.502 55.803 -0.301 0.000 0.855 146 Q CB -0.049 28.382 28.738 -0.511 0.000 0.911 146 Q HN 0.676 nan 8.270 nan 0.000 0.438 147 R N 0.496 120.972 120.500 -0.040 0.000 2.062 147 R HA -0.161 4.199 4.340 0.034 0.000 0.231 147 R C 2.232 178.516 176.300 -0.027 0.000 1.136 147 R CA 1.942 58.025 56.100 -0.028 0.000 0.948 147 R CB -0.643 29.664 30.300 0.012 0.000 0.845 147 R HN 0.212 nan 8.270 nan 0.000 0.430 148 Q N 0.303 120.106 119.800 0.005 0.000 2.133 148 Q HA -0.208 4.152 4.340 0.034 0.000 0.208 148 Q C 1.761 177.740 176.000 -0.036 0.000 0.991 148 Q CA 2.455 58.250 55.803 -0.013 0.000 0.867 148 Q CB -0.378 28.379 28.738 0.033 0.000 0.911 148 Q HN 0.470 nan 8.270 nan 0.000 0.417 149 A N 0.789 123.610 122.820 0.001 0.000 1.933 149 A HA -0.217 4.124 4.320 0.034 0.000 0.218 149 A C 1.904 179.461 177.584 -0.044 0.000 1.175 149 A CA 1.782 53.819 52.037 0.001 0.000 0.628 149 A CB -0.577 18.474 19.000 0.085 0.000 0.814 149 A HN 0.657 nan 8.150 nan 0.000 0.444 150 E N -0.435 119.728 120.200 -0.062 0.000 2.158 150 E HA -0.078 4.292 4.350 0.034 0.000 0.191 150 E C 1.636 178.190 176.600 -0.076 0.000 0.982 150 E CA 1.222 57.580 56.400 -0.070 0.000 0.823 150 E CB -0.262 29.391 29.700 -0.078 0.000 0.766 150 E HN 0.240 nan 8.360 nan 0.000 0.468 151 V N 0.572 120.433 119.914 -0.088 0.000 2.970 151 V HA -0.054 4.086 4.120 0.034 0.000 0.260 151 V C 2.294 178.298 176.094 -0.151 0.000 1.100 151 V CA 1.874 64.108 62.300 -0.111 0.000 1.122 151 V CB -0.444 31.308 31.823 -0.118 0.000 0.721 151 V HN 0.333 nan 8.190 nan 0.000 0.483 152 R N -0.338 120.074 120.500 -0.146 0.000 2.066 152 R HA -0.035 4.326 4.340 0.034 0.000 0.224 152 R C 2.393 178.622 176.300 -0.120 0.000 1.122 152 R CA 1.328 57.328 56.100 -0.168 0.000 0.974 152 R CB -0.175 30.032 30.300 -0.154 0.000 0.871 152 R HN 0.405 nan 8.270 nan 0.000 0.435 153 K N 0.944 121.292 120.400 -0.087 0.000 2.057 153 K HA -0.111 4.229 4.320 0.034 0.000 0.206 153 K C 1.631 178.197 176.600 -0.057 0.000 1.050 153 K CA 1.723 57.973 56.287 -0.062 0.000 0.935 153 K CB -0.139 32.334 32.500 -0.044 0.000 0.715 153 K HN 0.319 nan 8.250 nan 0.000 0.439 154 N N -0.183 118.480 118.700 -0.062 0.000 2.550 154 N HA -0.041 4.719 4.740 0.034 0.000 0.186 154 N C 0.912 176.389 175.510 -0.056 0.000 1.110 154 N CA 1.181 54.199 53.050 -0.053 0.000 0.912 154 N CB 0.081 38.536 38.487 -0.053 0.000 0.968 154 N HN 0.242 nan 8.380 nan 0.000 0.448 155 G N -1.595 107.160 108.800 -0.074 0.000 2.143 155 G HA2 -0.324 3.656 3.960 0.034 0.000 0.249 155 G HA3 -0.324 3.656 3.960 0.034 0.000 0.249 155 G C 0.919 175.769 174.900 -0.082 0.000 0.981 155 G CA 0.740 45.797 45.100 -0.073 0.000 0.665 155 G HN 0.393 nan 8.290 nan 0.000 0.528 156 T N 0.081 114.575 114.554 -0.099 0.000 2.708 156 T HA 0.089 4.459 4.350 0.034 0.000 0.266 156 T C 1.283 175.898 174.700 -0.142 0.000 1.037 156 T CA 1.285 63.328 62.100 -0.094 0.000 1.146 156 T CB -0.035 68.778 68.868 -0.092 0.000 0.865 156 T HN 0.354 nan 8.240 nan 0.000 0.435 157 L N 2.430 123.490 121.223 -0.271 0.000 2.502 157 L HA 0.271 4.631 4.340 0.034 0.000 0.247 157 L C -1.692 174.817 176.870 -0.602 0.000 1.180 157 L CA -1.726 52.774 54.840 -0.566 0.000 0.956 157 L CB 1.534 43.104 42.059 -0.815 0.000 1.282 157 L HN 0.018 nan 8.230 nan 0.000 0.470 158 P HA -0.181 nan 4.420 nan 0.000 0.221 158 P C 1.131 178.364 177.300 -0.112 0.000 1.145 158 P CA 1.298 64.301 63.100 -0.161 0.000 0.795 158 P CB -0.024 31.662 31.700 -0.022 0.000 0.775 159 W N -0.756 120.535 121.300 -0.014 0.000 3.180 159 W HA 0.260 4.942 4.660 0.037 0.000 0.254 159 W C 0.029 176.548 176.519 -0.001 0.000 1.318 159 W CA -0.563 56.779 57.345 -0.005 0.000 1.608 159 W CB -1.111 28.352 29.460 0.006 0.000 1.124 159 W HN -0.190 nan 8.180 nan 0.000 0.694 160 L N 2.296 123.322 121.223 -0.328 0.000 2.397 160 L HA 0.331 4.691 4.340 0.034 0.000 0.271 160 L C 0.424 177.213 176.870 -0.136 0.000 1.148 160 L CA -0.160 54.526 54.840 -0.257 0.000 0.825 160 L CB 0.518 42.330 42.059 -0.412 0.000 1.117 160 L HN -0.246 nan 8.230 nan 0.000 0.456 161 R N 2.538 122.964 120.500 -0.122 0.000 2.828 161 R HA 0.348 4.708 4.340 0.034 0.000 0.264 161 R C -1.705 174.467 176.300 -0.214 0.000 1.022 161 R CA -1.492 54.505 56.100 -0.171 0.000 1.021 161 R CB 0.952 31.160 30.300 -0.152 0.000 1.163 161 R HN 0.202 nan 8.270 nan 0.000 0.494 162 P HA -0.150 nan 4.420 nan 0.000 0.215 162 P C -0.391 176.857 177.300 -0.086 0.000 1.157 162 P CA 1.197 64.123 63.100 -0.290 0.000 0.868 162 P CB 0.039 31.344 31.700 -0.659 0.000 0.788 163 D N -0.036 120.358 120.400 -0.010 0.000 2.450 163 D HA 0.333 4.993 4.640 0.034 0.000 0.247 163 D C -0.357 176.003 176.300 0.100 0.000 1.162 163 D CA 0.528 54.605 54.000 0.129 0.000 0.879 163 D CB 0.002 40.941 40.800 0.231 0.000 1.163 163 D HN 0.077 nan 8.370 nan 0.000 0.472 164 A N 3.299 126.258 122.820 0.231 0.000 2.594 164 A HA 0.595 4.935 4.320 0.034 0.000 0.296 164 A C -1.077 176.676 177.584 0.282 0.000 1.056 164 A CA -0.864 51.328 52.037 0.259 0.000 0.693 164 A CB 1.302 20.395 19.000 0.154 0.000 1.278 164 A HN 0.457 nan 8.150 nan 0.000 0.408 165 K N 0.303 120.870 120.400 0.279 0.000 2.477 165 K HA 0.764 5.104 4.320 0.034 0.000 0.255 165 K C -0.885 175.825 176.600 0.184 0.000 0.952 165 K CA -0.474 55.937 56.287 0.205 0.000 0.826 165 K CB 2.380 34.992 32.500 0.186 0.000 1.331 165 K HN 1.028 nan 8.250 nan 0.000 0.437 166 S N 1.273 117.064 115.700 0.152 0.000 2.547 166 S HA 0.414 4.904 4.470 0.034 0.000 0.281 166 S C -1.264 173.412 174.600 0.127 0.000 1.118 166 S CA -0.753 57.541 58.200 0.156 0.000 0.947 166 S CB 1.933 65.241 63.200 0.179 0.000 1.053 166 S HN 0.605 nan 8.310 nan 0.000 0.482 167 Q N 2.160 122.037 119.800 0.128 0.000 2.323 167 Q HA 0.729 5.090 4.340 0.034 0.000 0.271 167 Q C -1.947 174.126 176.000 0.122 0.000 1.048 167 Q CA -0.744 55.120 55.803 0.101 0.000 0.792 167 Q CB 2.063 30.830 28.738 0.047 0.000 1.280 167 Q HN 0.746 nan 8.270 nan 0.000 0.441 168 V N 1.955 121.954 119.914 0.142 0.000 2.841 168 V HA 0.621 4.761 4.120 0.034 0.000 0.310 168 V C -0.609 175.585 176.094 0.166 0.000 1.090 168 V CA -0.732 61.645 62.300 0.129 0.000 0.930 168 V CB 2.037 33.973 31.823 0.188 0.000 1.014 168 V HN 0.878 nan 8.190 nan 0.000 0.425 169 T N 1.601 116.187 114.554 0.054 0.000 2.841 169 T HA 0.756 5.126 4.350 0.034 0.000 0.285 169 T C -1.014 173.710 174.700 0.039 0.000 0.991 169 T CA -0.281 61.898 62.100 0.131 0.000 0.966 169 T CB 0.716 69.614 68.868 0.049 0.000 0.962 169 T HN 0.174 nan 8.240 nan 0.000 0.438 170 F N 1.874 121.861 119.950 0.063 0.000 2.403 170 F HA 0.504 5.050 4.527 0.032 0.000 0.326 170 F C 1.001 176.736 175.800 -0.108 0.000 1.081 170 F CA -0.845 57.096 58.000 -0.098 0.000 1.041 170 F CB 1.474 40.349 39.000 -0.208 0.000 1.234 170 F HN 0.534 nan 8.300 nan 0.000 0.503 171 Q N 1.299 121.027 119.800 -0.122 0.000 2.303 171 Q HA 0.311 4.671 4.340 0.034 0.000 0.257 171 Q C -1.728 174.120 176.000 -0.254 0.000 0.941 171 Q CA -0.336 55.388 55.803 -0.133 0.000 0.931 171 Q CB 1.145 29.793 28.738 -0.150 0.000 1.215 171 Q HN 0.526 nan 8.270 nan 0.000 0.437 172 Y N 1.606 121.736 120.300 -0.283 0.000 2.345 172 Y HA 0.257 4.826 4.550 0.032 0.000 0.331 172 Y C -0.527 175.253 175.900 -0.199 0.000 0.959 172 Y CA -0.837 57.066 58.100 -0.329 0.000 1.204 172 Y CB 1.368 39.440 38.460 -0.647 0.000 1.135 172 Y HN 0.568 nan 8.280 nan 0.000 0.477 173 D N 2.037 122.457 120.400 0.033 0.000 2.619 173 D HA 0.244 4.904 4.640 0.034 0.000 0.241 173 D C -0.084 176.260 176.300 0.073 0.000 1.087 173 D CA -0.378 53.657 54.000 0.058 0.000 0.851 173 D CB 1.350 42.159 40.800 0.015 0.000 1.474 173 D HN 0.518 nan 8.370 nan 0.000 0.478 174 D N 2.631 123.082 120.400 0.084 0.000 3.012 174 D HA -0.175 4.485 4.640 0.034 0.000 0.222 174 D C 1.020 177.371 176.300 0.086 0.000 1.167 174 D CA 2.457 56.498 54.000 0.068 0.000 0.854 174 D CB -1.174 39.653 40.800 0.045 0.000 1.107 174 D HN 1.011 nan 8.370 nan 0.000 0.421 175 G N -1.505 107.380 108.800 0.141 0.000 2.184 175 G HA2 -0.334 3.646 3.960 0.034 0.000 0.264 175 G HA3 -0.334 3.646 3.960 0.034 0.000 0.264 175 G C 0.375 175.404 174.900 0.216 0.000 0.975 175 G CA 0.985 46.183 45.100 0.163 0.000 0.642 175 G HN 0.493 nan 8.290 nan 0.000 0.536 176 K N -0.437 120.055 120.400 0.153 0.000 2.352 176 K HA 0.768 5.108 4.320 0.034 0.000 0.240 176 K C 0.300 176.797 176.600 -0.172 0.000 1.017 176 K CA -1.423 54.895 56.287 0.053 0.000 0.851 176 K CB 0.966 33.476 32.500 0.018 0.000 1.261 176 K HN 0.127 nan 8.250 nan 0.000 0.451 177 I N 1.099 121.427 120.570 -0.404 0.000 2.529 177 I HA 0.010 4.201 4.170 0.034 0.000 0.284 177 I C 1.431 177.296 176.117 -0.420 0.000 1.082 177 I CA 0.004 60.883 61.300 -0.703 0.000 1.406 177 I CB 0.568 38.033 38.000 -0.892 0.000 1.405 177 I HN 0.434 nan 8.210 nan 0.000 0.548 178 V N 1.936 121.611 119.914 -0.398 0.000 3.572 178 V HA 0.791 4.931 4.120 0.034 0.000 0.260 178 V C 0.666 176.631 176.094 -0.215 0.000 1.324 178 V CA 0.705 62.884 62.300 -0.202 0.000 1.068 178 V CB -0.174 31.581 31.823 -0.114 0.000 0.837 178 V HN 0.964 nan 8.190 nan 0.000 0.450 179 G N 0.142 108.694 108.800 -0.413 0.000 2.336 179 G HA2 0.491 4.471 3.960 0.034 0.000 0.286 179 G HA3 0.491 4.471 3.960 0.034 0.000 0.286 179 G C -1.999 172.663 174.900 -0.397 0.000 1.269 179 G CA -0.414 44.497 45.100 -0.314 0.000 0.873 179 G HN 0.288 nan 8.290 nan 0.000 0.494 180 I N 0.516 120.915 120.570 -0.286 0.000 2.478 180 I HA 0.338 4.528 4.170 0.034 0.000 0.287 180 I C 0.042 176.010 176.117 -0.248 0.000 1.042 180 I CA -0.557 60.512 61.300 -0.385 0.000 1.067 180 I CB 2.197 39.892 38.000 -0.509 0.000 1.233 180 I HN 0.489 nan 8.210 nan 0.000 0.431 181 D N 3.933 124.216 120.400 -0.195 0.000 2.106 181 D HA 0.162 4.822 4.640 0.034 0.000 0.203 181 D C 0.581 176.781 176.300 -0.167 0.000 0.977 181 D CA 1.206 55.122 54.000 -0.140 0.000 0.844 181 D CB 0.426 41.184 40.800 -0.070 0.000 1.002 181 D HN 0.615 nan 8.370 nan 0.000 0.461 182 A N -0.303 122.448 122.820 -0.115 0.000 2.401 182 A HA 0.654 4.994 4.320 0.034 0.000 0.310 182 A C -1.235 176.317 177.584 -0.053 0.000 1.075 182 A CA -0.511 51.504 52.037 -0.037 0.000 0.746 182 A CB 1.986 21.138 19.000 0.253 0.000 1.277 182 A HN -0.033 nan 8.150 nan 0.000 0.425 183 V N 2.129 122.006 119.914 -0.062 0.000 2.540 183 V HA 0.539 4.679 4.120 0.034 0.000 0.302 183 V C -0.739 175.527 176.094 0.288 0.000 1.035 183 V CA -0.410 61.919 62.300 0.048 0.000 0.873 183 V CB 1.790 33.609 31.823 -0.006 0.000 0.992 183 V HN 0.720 nan 8.190 nan 0.000 0.428 184 V N 6.214 126.281 119.914 0.255 0.000 2.540 184 V HA 0.575 4.715 4.120 0.034 0.000 0.302 184 V C -0.881 175.351 176.094 0.229 0.000 1.035 184 V CA -0.608 61.856 62.300 0.274 0.000 0.873 184 V CB 1.933 33.846 31.823 0.149 0.000 0.992 184 V HN 0.572 nan 8.190 nan 0.000 0.428 185 L N 4.644 126.015 121.223 0.247 0.000 2.504 185 L HA 0.579 4.939 4.340 0.034 0.000 0.265 185 L C -0.586 176.430 176.870 0.244 0.000 0.975 185 L CA 0.260 55.235 54.840 0.225 0.000 0.864 185 L CB 1.895 44.081 42.059 0.211 0.000 1.212 185 L HN 0.671 nan 8.230 nan 0.000 0.416 186 S N 2.524 118.383 115.700 0.264 0.000 2.449 186 S HA 0.729 5.219 4.470 0.034 0.000 0.310 186 S C -0.172 174.678 174.600 0.418 0.000 1.096 186 S CA -0.317 58.104 58.200 0.368 0.000 1.095 186 S CB 1.754 65.153 63.200 0.331 0.000 1.007 186 S HN 0.656 nan 8.310 nan 0.000 0.474 187 T N 2.390 117.176 114.554 0.387 0.000 2.952 187 T HA 0.362 4.733 4.350 0.034 0.000 0.305 187 T C -1.004 173.464 174.700 -0.387 0.000 1.064 187 T CA -0.618 61.531 62.100 0.082 0.000 1.008 187 T CB 1.426 70.346 68.868 0.086 0.000 1.078 187 T HN 0.625 nan 8.240 nan 0.000 0.459 188 Q N 2.449 121.686 119.800 -0.938 0.000 2.394 188 Q HA 0.436 4.796 4.340 0.034 0.000 0.248 188 Q C -0.526 175.286 176.000 -0.315 0.000 0.992 188 Q CA 0.029 55.130 55.803 -1.171 0.000 0.888 188 Q CB 0.366 28.585 28.738 -0.864 0.000 1.257 188 Q HN 0.907 nan 8.270 nan 0.000 0.462 189 H N -1.704 117.276 119.070 -0.151 0.000 2.942 189 H HA 0.544 5.120 4.556 0.033 0.000 0.316 189 H C -1.216 174.163 175.328 0.085 0.000 1.323 189 H CA -0.718 55.388 56.048 0.096 0.000 1.144 189 H CB 0.759 30.678 29.762 0.261 0.000 1.866 189 H HN 0.574 nan 8.280 nan 0.000 0.545 190 S N -0.486 115.411 115.700 0.328 0.000 2.632 190 S HA 0.138 4.628 4.470 0.034 0.000 0.271 190 S C 0.567 175.293 174.600 0.210 0.000 1.260 190 S CA -0.708 57.604 58.200 0.186 0.000 1.010 190 S CB 1.162 64.469 63.200 0.179 0.000 0.965 190 S HN 0.733 nan 8.310 nan 0.000 0.534 191 E N 0.678 120.938 120.200 0.100 0.000 2.515 191 E HA -0.069 4.301 4.350 0.034 0.000 0.201 191 E C 1.098 177.725 176.600 0.045 0.000 1.071 191 E CA 0.419 56.868 56.400 0.082 0.000 0.880 191 E CB -0.026 29.700 29.700 0.044 0.000 0.828 191 E HN 0.670 nan 8.360 nan 0.000 0.540 192 E N -0.057 120.161 120.200 0.031 0.000 2.230 192 E HA 0.031 4.401 4.350 0.034 0.000 0.192 192 E C 1.392 177.912 176.600 -0.134 0.000 0.987 192 E CA 0.095 56.477 56.400 -0.031 0.000 0.841 192 E CB 0.626 30.323 29.700 -0.004 0.000 0.783 192 E HN 0.260 nan 8.360 nan 0.000 0.481 193 I N 2.605 123.031 120.570 -0.240 0.000 2.607 193 I HA 0.090 4.280 4.170 0.034 0.000 0.305 193 I C -0.494 175.385 176.117 -0.397 0.000 0.995 193 I CA -0.833 60.182 61.300 -0.474 0.000 1.148 193 I CB 1.456 38.798 38.000 -1.097 0.000 1.323 193 I HN -0.115 nan 8.210 nan 0.000 0.461 194 D N 5.781 125.966 120.400 -0.358 0.000 2.340 194 D HA 0.076 4.736 4.640 0.034 0.000 0.251 194 D C 0.247 176.366 176.300 -0.301 0.000 1.080 194 D CA -0.475 53.371 54.000 -0.258 0.000 0.971 194 D CB 1.433 42.132 40.800 -0.170 0.000 1.137 194 D HN 0.481 nan 8.370 nan 0.000 0.475 195 Q N 0.160 119.839 119.800 -0.201 0.000 2.002 195 Q HA -0.169 4.191 4.340 0.034 0.000 0.204 195 Q C 1.782 177.707 176.000 -0.125 0.000 0.988 195 Q CA 1.371 57.081 55.803 -0.155 0.000 0.843 195 Q CB -0.288 28.412 28.738 -0.062 0.000 0.908 195 Q HN 0.447 nan 8.270 nan 0.000 0.420 196 K N 0.492 120.834 120.400 -0.097 0.000 2.020 196 K HA -0.101 4.239 4.320 0.034 0.000 0.212 196 K C 2.232 178.776 176.600 -0.094 0.000 1.050 196 K CA 1.459 57.701 56.287 -0.076 0.000 0.929 196 K CB -0.619 31.842 32.500 -0.064 0.000 0.714 196 K HN 0.099 nan 8.250 nan 0.000 0.443 197 S N 1.644 117.261 115.700 -0.138 0.000 2.359 197 S HA -0.193 4.297 4.470 0.034 0.000 0.222 197 S C 1.995 176.512 174.600 -0.138 0.000 1.038 197 S CA 1.570 59.680 58.200 -0.151 0.000 1.051 197 S CB -0.484 62.575 63.200 -0.235 0.000 0.944 197 S HN 0.395 nan 8.310 nan 0.000 0.433 198 L N 1.439 122.507 121.223 -0.259 0.000 1.978 198 L HA -0.314 4.046 4.340 0.034 0.000 0.218 198 L C 2.554 179.467 176.870 0.072 0.000 1.075 198 L CA 1.809 56.561 54.840 -0.146 0.000 0.767 198 L CB -0.531 41.353 42.059 -0.292 0.000 0.890 198 L HN 0.367 nan 8.230 nan 0.000 0.434 199 Q N -0.589 119.214 119.800 0.006 0.000 2.030 199 Q HA -0.317 4.043 4.340 0.034 0.000 0.204 199 Q C 2.158 178.162 176.000 0.007 0.000 0.986 199 Q CA 2.062 57.881 55.803 0.027 0.000 0.843 199 Q CB -0.299 28.441 28.738 0.003 0.000 0.904 199 Q HN 0.523 nan 8.270 nan 0.000 0.420 200 E N 0.749 120.940 120.200 -0.015 0.000 2.118 200 E HA -0.187 4.183 4.350 0.034 0.000 0.195 200 E C 1.697 178.300 176.600 0.005 0.000 0.992 200 E CA 1.511 57.894 56.400 -0.028 0.000 0.804 200 E CB -0.231 29.449 29.700 -0.034 0.000 0.741 200 E HN 0.356 nan 8.360 nan 0.000 0.458 201 A N -0.115 122.747 122.820 0.070 0.000 1.897 201 A HA -0.056 4.284 4.320 0.034 0.000 0.215 201 A C 2.494 180.139 177.584 0.103 0.000 1.181 201 A CA 1.290 53.407 52.037 0.134 0.000 0.620 201 A CB -0.626 18.573 19.000 0.333 0.000 0.821 201 A HN 0.193 nan 8.150 nan 0.000 0.443 202 V N -0.595 119.390 119.914 0.119 0.000 2.490 202 V HA -0.283 3.857 4.120 0.034 0.000 0.250 202 V C 2.551 178.654 176.094 0.015 0.000 1.061 202 V CA 2.353 64.700 62.300 0.078 0.000 1.064 202 V CB -0.572 31.317 31.823 0.111 0.000 0.670 202 V HN 0.640 nan 8.190 nan 0.000 0.461 203 M N -0.614 118.965 119.600 -0.035 0.000 2.099 203 M HA -0.091 4.409 4.480 0.034 0.000 0.262 203 M C 2.099 178.350 176.300 -0.081 0.000 1.067 203 M CA 1.688 56.919 55.300 -0.115 0.000 1.124 203 M CB -0.336 32.133 32.600 -0.220 0.000 1.353 203 M HN 0.187 nan 8.290 nan 0.000 0.410 204 E N -0.140 120.028 120.200 -0.052 0.000 2.047 204 E HA -0.180 4.191 4.350 0.034 0.000 0.191 204 E C 2.090 178.675 176.600 -0.025 0.000 0.987 204 E CA 1.301 57.678 56.400 -0.038 0.000 0.799 204 E CB -0.375 29.311 29.700 -0.022 0.000 0.752 204 E HN 0.449 nan 8.360 nan 0.000 0.449 205 E N -0.090 120.102 120.200 -0.014 0.000 2.122 205 E HA 0.079 4.450 4.350 0.034 0.000 0.190 205 E C 2.060 178.650 176.600 -0.017 0.000 0.977 205 E CA 0.507 56.895 56.400 -0.020 0.000 0.820 205 E CB 0.191 29.872 29.700 -0.032 0.000 0.770 205 E HN 0.261 nan 8.360 nan 0.000 0.462 206 I N -1.050 119.518 120.570 -0.003 0.000 3.194 206 I HA 0.072 4.262 4.170 0.034 0.000 0.271 206 I C 1.851 177.993 176.117 0.042 0.000 1.150 206 I CA 0.206 61.517 61.300 0.018 0.000 1.440 206 I CB 0.073 38.092 38.000 0.031 0.000 1.276 206 I HN -0.037 nan 8.210 nan 0.000 0.457 207 I N 1.129 121.721 120.570 0.037 0.000 2.270 207 I HA -0.142 4.048 4.170 0.034 0.000 0.239 207 I C 2.453 178.591 176.117 0.034 0.000 1.080 207 I CA 1.108 62.445 61.300 0.062 0.000 1.383 207 I CB -0.260 37.782 38.000 0.069 0.000 1.097 207 I HN 0.035 nan 8.210 nan 0.000 0.420 208 K N 0.927 121.316 120.400 -0.019 0.000 2.089 208 K HA -0.173 4.167 4.320 0.034 0.000 0.210 208 K C -0.757 175.834 176.600 -0.015 0.000 1.048 208 K CA 1.888 58.157 56.287 -0.030 0.000 0.926 208 K CB -1.066 31.399 32.500 -0.059 0.000 0.714 208 K HN 0.273 nan 8.250 nan 0.000 0.448 209 P HA -0.060 nan 4.420 nan 0.000 0.233 209 P C 0.679 177.988 177.300 0.015 0.000 1.167 209 P CA 0.884 63.982 63.100 -0.005 0.000 0.770 209 P CB 0.260 31.956 31.700 -0.006 0.000 0.837 210 I N -1.891 118.704 120.570 0.041 0.000 3.172 210 I HA 0.076 4.266 4.170 0.034 0.000 0.278 210 I C 0.608 176.774 176.117 0.083 0.000 1.174 210 I CA 0.210 61.565 61.300 0.091 0.000 1.445 210 I CB -0.333 37.746 38.000 0.132 0.000 1.175 210 I HN -0.102 nan 8.210 nan 0.000 0.447 211 L N 2.781 124.022 121.223 0.030 0.000 2.305 211 L HA 0.308 4.668 4.340 0.034 0.000 0.281 211 L C -2.084 174.691 176.870 -0.158 0.000 1.085 211 L CA -1.847 52.955 54.840 -0.063 0.000 0.813 211 L CB -0.367 41.698 42.059 0.010 0.000 1.157 211 L HN -0.117 nan 8.230 nan 0.000 0.436 212 P HA 0.034 nan 4.420 nan 0.000 0.262 212 P C 0.261 177.367 177.300 -0.322 0.000 1.199 212 P CA 0.044 62.850 63.100 -0.490 0.000 0.763 212 P CB 0.640 31.651 31.700 -1.149 0.000 0.790 213 A N 4.226 126.919 122.820 -0.212 0.000 2.032 213 A HA -0.248 4.092 4.320 0.034 0.000 0.221 213 A C 1.807 179.327 177.584 -0.107 0.000 1.165 213 A CA 1.689 53.657 52.037 -0.116 0.000 0.645 213 A CB -0.812 18.135 19.000 -0.089 0.000 0.807 213 A HN 0.568 nan 8.150 nan 0.000 0.453 214 E N -0.927 119.149 120.200 -0.206 0.000 2.077 214 E HA -0.200 4.170 4.350 0.034 0.000 0.193 214 E C 1.479 178.112 176.600 0.055 0.000 0.989 214 E CA 1.385 57.710 56.400 -0.124 0.000 0.800 214 E CB -0.241 29.325 29.700 -0.225 0.000 0.746 214 E HN 0.868 nan 8.360 nan 0.000 0.452 215 W N 0.802 122.051 121.300 -0.085 0.000 2.937 215 W HA 0.185 4.863 4.660 0.030 0.000 0.245 215 W C -0.017 176.426 176.519 -0.127 0.000 1.306 215 W CA 0.045 57.317 57.345 -0.123 0.000 1.470 215 W CB -0.603 28.745 29.460 -0.187 0.000 1.132 215 W HN 0.005 nan 8.180 nan 0.000 0.675 216 L N 1.608 122.895 121.223 0.107 0.000 2.272 216 L HA 0.394 4.754 4.340 0.034 0.000 0.289 216 L C 0.833 177.738 176.870 0.060 0.000 1.032 216 L CA -0.015 54.870 54.840 0.076 0.000 0.810 216 L CB 1.145 43.272 42.059 0.113 0.000 1.205 216 L HN -0.257 nan 8.230 nan 0.000 0.422 217 T N -1.867 112.710 114.554 0.039 0.000 2.864 217 T HA 0.217 4.588 4.350 0.034 0.000 0.289 217 T C 0.771 175.491 174.700 0.032 0.000 1.082 217 T CA -0.585 61.533 62.100 0.030 0.000 1.009 217 T CB 1.693 70.568 68.868 0.012 0.000 1.234 217 T HN 0.265 nan 8.240 nan 0.000 0.526 218 S N -0.284 115.430 115.700 0.025 0.000 2.500 218 S HA 0.036 4.526 4.470 0.034 0.000 0.239 218 S C 2.053 176.656 174.600 0.005 0.000 0.989 218 S CA 1.023 59.238 58.200 0.025 0.000 0.951 218 S CB -0.923 62.286 63.200 0.015 0.000 0.759 218 S HN 0.814 nan 8.310 nan 0.000 0.523 219 A N 0.752 123.563 122.820 -0.016 0.000 1.898 219 A HA 0.105 4.445 4.320 0.034 0.000 0.214 219 A C 1.301 178.832 177.584 -0.089 0.000 1.183 219 A CA 0.614 52.627 52.037 -0.040 0.000 0.622 219 A CB -0.900 18.077 19.000 -0.038 0.000 0.824 219 A HN 0.418 nan 8.150 nan 0.000 0.444 220 T N 2.336 116.812 114.554 -0.129 0.000 2.923 220 T HA 0.177 4.548 4.350 0.034 0.000 0.309 220 T C -0.087 174.369 174.700 -0.407 0.000 1.059 220 T CA 0.685 62.605 62.100 -0.300 0.000 1.133 220 T CB -0.042 68.590 68.868 -0.393 0.000 1.053 220 T HN 0.486 nan 8.240 nan 0.000 0.530 221 K N 2.234 122.323 120.400 -0.519 0.000 2.323 221 K HA 0.526 4.866 4.320 0.034 0.000 0.259 221 K C -1.234 174.858 176.600 -0.846 0.000 0.947 221 K CA -0.674 55.283 56.287 -0.550 0.000 0.819 221 K CB 1.437 33.706 32.500 -0.385 0.000 1.109 221 K HN 0.356 nan 8.250 nan 0.000 0.429 222 F N 2.189 121.857 119.950 -0.470 0.000 2.427 222 F HA 0.400 4.946 4.527 0.032 0.000 0.346 222 F C -0.417 175.068 175.800 -0.525 0.000 1.120 222 F CA -0.898 56.896 58.000 -0.344 0.000 1.033 222 F CB 0.861 39.771 39.000 -0.151 0.000 1.126 222 F HN 0.368 nan 8.300 nan 0.000 0.462 223 F N 4.630 124.683 119.950 0.172 0.000 2.382 223 F HA 0.510 5.057 4.527 0.033 0.000 0.361 223 F C -0.228 175.659 175.800 0.145 0.000 1.109 223 F CA -0.714 57.360 58.000 0.123 0.000 1.031 223 F CB 0.860 39.902 39.000 0.071 0.000 1.234 223 F HN 0.196 nan 8.300 nan 0.000 0.445 224 I N 3.751 124.475 120.570 0.257 0.000 2.382 224 I HA 0.245 4.436 4.170 0.034 0.000 0.285 224 I C -0.423 175.818 176.117 0.206 0.000 1.007 224 I CA -0.894 60.537 61.300 0.218 0.000 1.142 224 I CB 1.231 39.325 38.000 0.156 0.000 1.289 224 I HN 0.534 nan 8.210 nan 0.000 0.453 225 N N 5.263 124.108 118.700 0.241 0.000 2.705 225 N HA -0.165 4.596 4.740 0.034 0.000 0.255 225 N C -1.928 173.696 175.510 0.189 0.000 1.008 225 N CA 0.231 53.434 53.050 0.256 0.000 0.742 225 N CB -1.014 37.652 38.487 0.298 0.000 0.906 225 N HN 0.436 nan 8.380 nan 0.000 0.541 226 P HA -0.268 nan 4.420 nan 0.000 0.217 226 P C 1.640 178.999 177.300 0.099 0.000 1.158 226 P CA 2.320 65.506 63.100 0.142 0.000 0.887 226 P CB -0.150 31.635 31.700 0.142 0.000 0.792 227 T N -4.291 110.307 114.554 0.073 0.000 2.996 227 T HA -0.028 4.342 4.350 0.034 0.000 0.271 227 T C 1.631 176.377 174.700 0.076 0.000 1.126 227 T CA 1.509 63.640 62.100 0.052 0.000 1.103 227 T CB -1.319 67.561 68.868 0.020 0.000 0.870 227 T HN 0.344 nan 8.240 nan 0.000 0.528 228 G N 0.970 109.833 108.800 0.105 0.000 2.195 228 G HA2 -0.275 3.705 3.960 0.034 0.000 0.246 228 G HA3 -0.275 3.705 3.960 0.034 0.000 0.246 228 G C 0.145 175.130 174.900 0.141 0.000 0.984 228 G CA 0.227 45.389 45.100 0.103 0.000 0.633 228 G HN 0.973 nan 8.290 nan 0.000 0.525 229 R N -1.262 119.349 120.500 0.186 0.000 2.523 229 R HA 0.579 4.939 4.340 0.034 0.000 0.278 229 R C -1.919 174.576 176.300 0.325 0.000 1.150 229 R CA -0.899 55.362 56.100 0.268 0.000 0.987 229 R CB 0.537 30.941 30.300 0.174 0.000 1.232 229 R HN 0.402 nan 8.270 nan 0.000 0.424 230 F N 6.385 126.454 119.950 0.199 0.000 2.769 230 F HA 0.341 4.885 4.527 0.029 0.000 0.358 230 F C -0.911 174.691 175.800 -0.329 0.000 1.285 230 F CA -0.860 57.157 58.000 0.029 0.000 1.199 230 F CB 1.019 40.102 39.000 0.139 0.000 1.558 230 F HN 0.346 nan 8.300 nan 0.000 0.583 231 V N 3.269 123.142 119.914 -0.069 0.000 3.085 231 V HA 0.188 4.328 4.120 0.034 0.000 0.245 231 V C 1.017 177.087 176.094 -0.040 0.000 1.114 231 V CA 0.759 62.886 62.300 -0.288 0.000 1.108 231 V CB 0.289 32.029 31.823 -0.140 0.000 0.798 231 V HN 0.326 nan 8.190 nan 0.000 0.471 232 I N 0.901 121.547 120.570 0.126 0.000 2.315 232 I HA 0.618 4.808 4.170 0.034 0.000 0.291 232 I C 0.641 176.943 176.117 0.308 0.000 1.006 232 I CA 0.299 61.692 61.300 0.156 0.000 1.265 232 I CB 1.087 39.155 38.000 0.114 0.000 1.387 232 I HN 0.237 nan 8.210 nan 0.000 0.475 233 G N 3.081 112.040 108.800 0.266 0.000 2.846 233 G HA2 0.688 4.668 3.960 0.034 0.000 0.299 233 G HA3 0.688 4.668 3.960 0.034 0.000 0.299 233 G C -0.248 174.753 174.900 0.169 0.000 1.242 233 G CA -0.246 45.077 45.100 0.373 0.000 0.800 233 G HN 0.946 nan 8.290 nan 0.000 0.538 234 G N -0.393 108.489 108.800 0.137 0.000 2.692 234 G HA2 -0.080 3.900 3.960 0.034 0.000 0.248 234 G HA3 -0.080 3.900 3.960 0.034 0.000 0.248 234 G C -1.277 173.506 174.900 -0.196 0.000 1.340 234 G CA 0.331 45.358 45.100 -0.122 0.000 0.896 234 G HN 0.688 nan 8.290 nan 0.000 0.570 235 P HA -0.102 nan 4.420 nan 0.000 0.222 235 P C 1.974 179.239 177.300 -0.058 0.000 1.142 235 P CA 1.947 64.920 63.100 -0.211 0.000 0.788 235 P CB -0.038 31.506 31.700 -0.261 0.000 0.767 236 M N -1.086 118.507 119.600 -0.011 0.000 2.156 236 M HA -0.004 4.496 4.480 0.034 0.000 0.264 236 M C 1.858 178.166 176.300 0.014 0.000 1.067 236 M CA 2.318 57.636 55.300 0.030 0.000 1.131 236 M CB -0.633 32.000 32.600 0.055 0.000 1.368 236 M HN -0.088 nan 8.290 nan 0.000 0.416 237 G N -0.718 108.090 108.800 0.014 0.000 2.683 237 G HA2 -0.024 3.956 3.960 0.034 0.000 0.213 237 G HA3 -0.024 3.956 3.960 0.034 0.000 0.213 237 G C -0.644 174.234 174.900 -0.038 0.000 1.142 237 G CA 0.221 45.326 45.100 0.007 0.000 0.793 237 G HN 0.486 nan 8.290 nan 0.000 0.534 238 D N -1.609 118.748 120.400 -0.072 0.000 2.937 238 D HA 0.167 4.827 4.640 0.034 0.000 0.215 238 D C -0.824 175.380 176.300 -0.159 0.000 1.274 238 D CA -0.662 53.272 54.000 -0.111 0.000 0.869 238 D CB 1.028 41.748 40.800 -0.134 0.000 1.675 238 D HN -0.025 nan 8.370 nan 0.000 0.538 239 C N 3.530 122.738 119.300 -0.153 0.000 2.633 239 C HA 0.666 5.146 4.460 0.034 0.000 0.415 239 C C 1.056 175.883 174.990 -0.272 0.000 1.393 239 C CA 0.210 59.090 59.018 -0.230 0.000 1.700 239 C CB -1.471 26.126 27.740 -0.239 0.000 2.541 239 C HN 0.535 nan 8.230 nan 0.000 0.603 240 G N 6.224 114.835 108.800 -0.315 0.000 2.348 240 G HA2 0.597 4.578 3.960 0.034 0.000 0.312 240 G HA3 0.597 4.578 3.960 0.034 0.000 0.312 240 G C -1.234 173.501 174.900 -0.275 0.000 1.126 240 G CA -0.273 44.675 45.100 -0.253 0.000 0.865 240 G HN 0.638 nan 8.290 nan 0.000 0.474 241 L N 0.852 121.980 121.223 -0.159 0.000 2.424 241 L HA 0.576 4.936 4.340 0.034 0.000 0.258 241 L C 0.453 177.303 176.870 -0.035 0.000 0.995 241 L CA -0.548 54.224 54.840 -0.112 0.000 0.821 241 L CB 2.225 44.221 42.059 -0.104 0.000 1.383 241 L HN 0.512 nan 8.230 nan 0.000 0.410 242 T N 1.758 116.311 114.554 -0.003 0.000 2.919 242 T HA 0.466 4.836 4.350 0.034 0.000 0.302 242 T C 0.683 175.376 174.700 -0.011 0.000 1.031 242 T CA 0.713 62.816 62.100 0.005 0.000 1.127 242 T CB 0.537 69.417 68.868 0.020 0.000 0.952 242 T HN 1.086 nan 8.240 nan 0.000 0.540 243 G N 2.560 111.348 108.800 -0.020 0.000 2.246 243 G HA2 -0.239 3.741 3.960 0.034 0.000 0.273 243 G HA3 -0.239 3.741 3.960 0.034 0.000 0.273 243 G C 0.662 175.516 174.900 -0.076 0.000 1.055 243 G CA -0.317 44.747 45.100 -0.060 0.000 0.851 243 G HN 0.627 nan 8.290 nan 0.000 0.500 244 R N -1.051 119.415 120.500 -0.057 0.000 2.543 244 R HA 0.221 4.581 4.340 0.034 0.000 0.323 244 R C 0.920 177.178 176.300 -0.070 0.000 1.002 244 R CA -0.143 55.920 56.100 -0.061 0.000 1.106 244 R CB 0.624 30.904 30.300 -0.032 0.000 1.280 244 R HN 0.196 nan 8.270 nan 0.000 0.549 245 K N 0.697 121.049 120.400 -0.079 0.000 2.646 245 K HA 0.352 4.692 4.320 0.034 0.000 0.206 245 K C 1.234 177.777 176.600 -0.095 0.000 1.069 245 K CA -0.149 56.091 56.287 -0.078 0.000 1.067 245 K CB -0.029 32.437 32.500 -0.057 0.000 0.807 245 K HN -0.032 nan 8.250 nan 0.000 0.482 246 I N 0.577 121.045 120.570 -0.170 0.000 2.121 246 I HA -0.410 3.780 4.170 0.034 0.000 0.243 246 I C 1.299 177.349 176.117 -0.112 0.000 1.047 246 I CA 1.394 62.536 61.300 -0.264 0.000 1.308 246 I CB -0.013 37.695 38.000 -0.487 0.000 1.015 246 I HN 0.269 nan 8.210 nan 0.000 0.410 247 I N 0.022 120.547 120.570 -0.075 0.000 2.233 247 I HA -0.172 4.018 4.170 0.034 0.000 0.243 247 I C 2.664 178.834 176.117 0.088 0.000 1.093 247 I CA 1.570 62.905 61.300 0.059 0.000 1.380 247 I CB -1.317 36.698 38.000 0.026 0.000 1.067 247 I HN 0.261 nan 8.210 nan 0.000 0.413 248 V N -0.293 119.651 119.914 0.049 0.000 2.759 248 V HA -0.172 3.968 4.120 0.034 0.000 0.256 248 V C 1.912 178.128 176.094 0.204 0.000 1.080 248 V CA 1.816 64.166 62.300 0.083 0.000 1.101 248 V CB -0.588 31.262 31.823 0.045 0.000 0.698 248 V HN 0.205 nan 8.190 nan 0.000 0.477 249 D N 1.014 121.503 120.400 0.149 0.000 2.219 249 D HA -0.057 4.604 4.640 0.034 0.000 0.205 249 D C 2.075 178.465 176.300 0.150 0.000 0.970 249 D CA 1.950 56.085 54.000 0.225 0.000 0.851 249 D CB 0.129 40.965 40.800 0.059 0.000 0.943 249 D HN 0.820 nan 8.370 nan 0.000 0.488 250 T N -2.294 112.305 114.554 0.075 0.000 3.507 250 T HA 0.033 4.403 4.350 0.034 0.000 0.197 250 T C 1.190 175.806 174.700 -0.140 0.000 0.847 250 T CA -0.016 62.047 62.100 -0.062 0.000 1.531 250 T CB -0.390 68.519 68.868 0.069 0.000 1.834 250 T HN -0.013 nan 8.240 nan 0.000 0.433 251 Y N 0.982 121.501 120.300 0.364 0.000 2.682 251 Y HA 0.582 5.165 4.550 0.055 0.000 0.251 251 Y C 1.698 177.709 175.900 0.185 0.000 1.172 251 Y CA -0.604 57.664 58.100 0.281 0.000 1.186 251 Y CB 0.417 38.996 38.460 0.198 0.000 1.216 251 Y HN 0.742 nan 8.280 nan 0.000 0.540 252 G N 0.348 109.302 108.800 0.257 0.000 2.166 252 G HA2 -0.135 3.845 3.960 0.034 0.000 0.260 252 G HA3 -0.135 3.845 3.960 0.034 0.000 0.260 252 G C 1.254 176.301 174.900 0.244 0.000 0.986 252 G CA 0.552 45.774 45.100 0.204 0.000 0.683 252 G HN 1.279 nan 8.290 nan 0.000 0.527 253 G N -1.831 107.117 108.800 0.247 0.000 2.176 253 G HA2 -0.142 3.838 3.960 0.034 0.000 0.232 253 G HA3 -0.142 3.838 3.960 0.034 0.000 0.232 253 G C 1.024 176.135 174.900 0.352 0.000 0.986 253 G CA 1.401 46.633 45.100 0.219 0.000 0.643 253 G HN 1.424 nan 8.290 nan 0.000 0.522 254 M N 1.098 120.879 119.600 0.301 0.000 2.156 254 M HA 0.619 5.119 4.480 0.034 0.000 0.264 254 M C 1.722 177.777 176.300 -0.408 0.000 1.067 254 M CA 2.448 57.660 55.300 -0.147 0.000 1.131 254 M CB -0.345 32.026 32.600 -0.381 0.000 1.368 254 M HN 0.974 nan 8.290 nan 0.000 0.416 255 A N -0.533 121.987 122.820 -0.501 0.000 2.326 255 A HA 0.690 5.030 4.320 0.034 0.000 0.303 255 A C -0.046 177.322 177.584 -0.359 0.000 1.164 255 A CA -0.727 50.857 52.037 -0.756 0.000 0.929 255 A CB 0.486 18.733 19.000 -1.254 0.000 1.363 255 A HN 0.385 nan 8.150 nan 0.000 0.498 256 R N -1.476 118.728 120.500 -0.492 0.000 2.541 256 R HA 0.617 4.977 4.340 0.034 0.000 0.254 256 R C -0.770 175.449 176.300 -0.135 0.000 1.130 256 R CA -0.078 55.701 56.100 -0.536 0.000 1.152 256 R CB 0.709 30.162 30.300 -1.412 0.000 1.222 256 R HN 0.885 nan 8.270 nan 0.000 0.579 257 H N -2.073 117.026 119.070 0.049 0.000 3.046 257 H HA 0.295 4.865 4.556 0.023 0.000 0.363 257 H C 0.118 175.707 175.328 0.436 0.000 1.203 257 H CA -0.294 55.961 56.048 0.346 0.000 1.169 257 H CB 2.002 31.855 29.762 0.151 0.000 1.851 257 H HN 0.680 nan 8.280 nan 0.000 0.546 258 G N 0.809 109.983 108.800 0.625 0.000 2.719 258 G HA2 0.350 4.331 3.960 0.034 0.000 0.211 258 G HA3 0.350 4.331 3.960 0.034 0.000 0.211 258 G C 0.927 175.989 174.900 0.269 0.000 1.140 258 G CA 0.326 45.636 45.100 0.349 0.000 0.790 258 G HN 1.140 nan 8.290 nan 0.000 0.529 259 G N -1.394 107.629 108.800 0.371 0.000 2.159 259 G HA2 0.122 4.102 3.960 0.034 0.000 0.170 259 G HA3 0.122 4.102 3.960 0.034 0.000 0.170 259 G C 0.463 175.378 174.900 0.025 0.000 1.007 259 G CA 0.048 45.180 45.100 0.054 0.000 0.672 259 G HN 1.003 nan 8.290 nan 0.000 0.507 260 G N 0.170 109.045 108.800 0.124 0.000 2.335 260 G HA2 0.807 4.788 3.960 0.034 0.000 0.316 260 G HA3 0.807 4.788 3.960 0.034 0.000 0.316 260 G C 0.340 175.188 174.900 -0.088 0.000 1.129 260 G CA 0.739 45.854 45.100 0.025 0.000 0.899 260 G HN 1.333 nan 8.290 nan 0.000 0.448 261 A N 1.709 124.447 122.820 -0.135 0.000 2.313 261 A HA 0.727 5.067 4.320 0.034 0.000 0.261 261 A C 0.315 177.824 177.584 -0.126 0.000 1.090 261 A CA -0.318 51.578 52.037 -0.236 0.000 0.807 261 A CB 0.516 19.438 19.000 -0.132 0.000 1.055 261 A HN 0.547 nan 8.150 nan 0.000 0.492 262 F N 0.191 120.033 119.950 -0.180 0.000 2.390 262 F HA 0.130 4.639 4.527 -0.030 0.000 0.281 262 F C 1.638 177.352 175.800 -0.144 0.000 1.016 262 F CA 0.068 57.914 58.000 -0.257 0.000 1.286 262 F CB -1.191 37.536 39.000 -0.455 0.000 1.134 262 F HN 0.367 nan 8.300 nan 0.000 0.597 263 S N 0.023 115.832 115.700 0.180 0.000 2.560 263 S HA 0.368 4.859 4.470 0.034 0.000 0.284 263 S C 1.317 175.936 174.600 0.031 0.000 1.327 263 S CA 0.626 58.896 58.200 0.118 0.000 1.055 263 S CB 0.281 63.562 63.200 0.136 0.000 0.868 263 S HN 0.760 nan 8.310 nan 0.000 0.506 264 G N 1.811 110.617 108.800 0.010 0.000 2.195 264 G HA2 -0.223 3.758 3.960 0.034 0.000 0.246 264 G HA3 -0.223 3.758 3.960 0.034 0.000 0.246 264 G C -0.265 174.601 174.900 -0.056 0.000 0.984 264 G CA 0.082 45.175 45.100 -0.012 0.000 0.633 264 G HN 0.664 nan 8.290 nan 0.000 0.525 265 K N 1.183 121.516 120.400 -0.111 0.000 2.259 265 K HA 0.561 4.901 4.320 0.034 0.000 0.252 265 K C -0.524 175.926 176.600 -0.250 0.000 0.936 265 K CA -0.487 55.708 56.287 -0.153 0.000 0.810 265 K CB 1.936 34.347 32.500 -0.148 0.000 1.143 265 K HN 0.333 nan 8.250 nan 0.000 0.427 266 D N 0.863 121.144 120.400 -0.198 0.000 2.377 266 D HA 0.085 4.745 4.640 0.034 0.000 0.245 266 D C -1.844 174.295 176.300 -0.268 0.000 1.196 266 D CA -1.568 52.305 54.000 -0.212 0.000 0.962 266 D CB 0.460 41.191 40.800 -0.115 0.000 1.127 266 D HN 0.127 nan 8.370 nan 0.000 0.471 267 P HA -0.168 nan 4.420 nan 0.000 0.221 267 P C 1.197 178.333 177.300 -0.274 0.000 1.145 267 P CA 1.413 64.357 63.100 -0.261 0.000 0.795 267 P CB -0.160 31.455 31.700 -0.142 0.000 0.775 268 S N -1.757 113.804 115.700 -0.232 0.000 2.537 268 S HA -0.072 4.418 4.470 0.034 0.000 0.240 268 S C 0.804 175.285 174.600 -0.199 0.000 0.981 268 S CA 0.595 58.663 58.200 -0.221 0.000 0.948 268 S CB -0.864 62.280 63.200 -0.094 0.000 0.759 268 S HN 0.017 nan 8.310 nan 0.000 0.531 269 K N 2.209 122.476 120.400 -0.223 0.000 2.250 269 K HA 0.338 4.679 4.320 0.034 0.000 0.280 269 K C 1.023 177.454 176.600 -0.281 0.000 1.098 269 K CA -0.069 56.089 56.287 -0.215 0.000 0.916 269 K CB 1.280 33.668 32.500 -0.187 0.000 1.209 269 K HN 0.142 nan 8.250 nan 0.000 0.461 270 V N -0.379 119.344 119.914 -0.319 0.000 2.660 270 V HA -0.282 3.858 4.120 0.034 0.000 0.257 270 V C 1.222 177.152 176.094 -0.274 0.000 1.088 270 V CA 1.561 63.610 62.300 -0.419 0.000 1.106 270 V CB -0.356 31.048 31.823 -0.700 0.000 0.686 270 V HN 0.582 nan 8.190 nan 0.000 0.481 271 D N 0.594 120.885 120.400 -0.182 0.000 2.123 271 D HA -0.182 4.478 4.640 0.034 0.000 0.196 271 D C 2.309 178.571 176.300 -0.063 0.000 0.992 271 D CA 2.126 56.085 54.000 -0.068 0.000 0.833 271 D CB -0.090 40.688 40.800 -0.037 0.000 0.954 271 D HN 0.597 nan 8.370 nan 0.000 0.455 272 R N 0.187 120.506 120.500 -0.302 0.000 2.103 272 R HA -0.022 4.338 4.340 0.034 0.000 0.212 272 R C 2.314 177.918 176.300 -1.159 0.000 1.107 272 R CA 1.148 56.767 56.100 -0.801 0.000 1.025 272 R CB 0.092 29.922 30.300 -0.783 0.000 0.929 272 R HN 0.129 nan 8.270 nan 0.000 0.456 273 S N 0.426 115.709 115.700 -0.695 0.000 2.371 273 S HA 0.001 4.491 4.470 0.034 0.000 0.224 273 S C 2.154 176.563 174.600 -0.318 0.000 1.029 273 S CA 0.764 58.664 58.200 -0.499 0.000 0.978 273 S CB -0.166 62.827 63.200 -0.344 0.000 0.833 273 S HN 0.407 nan 8.310 nan 0.000 0.466 274 A N 1.869 124.529 122.820 -0.267 0.000 2.014 274 A HA 0.457 4.797 4.320 0.034 0.000 0.218 274 A C 2.418 179.982 177.584 -0.033 0.000 1.163 274 A CA 1.324 53.314 52.037 -0.077 0.000 0.652 274 A CB -1.227 17.776 19.000 0.005 0.000 0.808 274 A HN 0.727 nan 8.150 nan 0.000 0.449 275 A N -0.656 122.090 122.820 -0.122 0.000 1.855 275 A HA -0.048 4.292 4.320 0.034 0.000 0.215 275 A C 2.079 179.699 177.584 0.061 0.000 1.191 275 A CA 1.553 53.597 52.037 0.012 0.000 0.613 275 A CB -0.871 18.156 19.000 0.045 0.000 0.829 275 A HN 0.495 nan 8.150 nan 0.000 0.442 276 Y N -0.114 120.004 120.300 -0.303 0.000 2.097 276 Y HA -0.153 4.398 4.550 0.002 0.000 0.282 276 Y C 3.050 178.882 175.900 -0.113 0.000 1.152 276 Y CA 0.402 58.246 58.100 -0.427 0.000 1.136 276 Y CB -1.449 36.466 38.460 -0.907 0.000 0.975 276 Y HN 0.340 nan 8.280 nan 0.000 0.498 277 A N -0.002 122.868 122.820 0.083 0.000 2.024 277 A HA -0.118 4.222 4.320 0.034 0.000 0.220 277 A C 2.496 180.137 177.584 0.096 0.000 1.164 277 A CA 1.912 54.014 52.037 0.107 0.000 0.643 277 A CB -1.031 18.009 19.000 0.067 0.000 0.806 277 A HN 0.402 nan 8.150 nan 0.000 0.451 278 A N 0.091 122.950 122.820 0.065 0.000 1.929 278 A HA -0.037 4.303 4.320 0.034 0.000 0.216 278 A C 2.145 179.740 177.584 0.018 0.000 1.176 278 A CA 1.610 53.664 52.037 0.029 0.000 0.628 278 A CB -0.362 18.681 19.000 0.071 0.000 0.816 278 A HN 0.613 nan 8.150 nan 0.000 0.444 279 R N -1.914 118.603 120.500 0.028 0.000 2.115 279 R HA -0.127 4.233 4.340 0.034 0.000 0.226 279 R C 1.901 178.236 176.300 0.059 0.000 1.100 279 R CA 1.669 57.736 56.100 -0.054 0.000 0.980 279 R CB -0.755 29.287 30.300 -0.431 0.000 0.875 279 R HN 0.472 nan 8.270 nan 0.000 0.445 280 Y N 0.911 121.214 120.300 0.004 0.000 2.114 280 Y HA -0.210 4.360 4.550 0.033 0.000 0.284 280 Y C 2.130 177.966 175.900 -0.107 0.000 1.143 280 Y CA 2.004 60.121 58.100 0.028 0.000 1.135 280 Y CB -0.484 38.030 38.460 0.088 0.000 0.980 280 Y HN 0.021 nan 8.280 nan 0.000 0.499 281 V N 0.045 119.747 119.914 -0.353 0.000 2.453 281 V HA -0.052 4.088 4.120 0.034 0.000 0.247 281 V C 2.232 178.149 176.094 -0.296 0.000 1.048 281 V CA 1.813 63.712 62.300 -0.668 0.000 1.049 281 V CB -1.385 29.784 31.823 -1.090 0.000 0.672 281 V HN 0.431 nan 8.190 nan 0.000 0.457 282 A N 0.265 122.970 122.820 -0.192 0.000 1.865 282 A HA -0.214 4.126 4.320 0.034 0.000 0.217 282 A C 2.421 179.919 177.584 -0.143 0.000 1.191 282 A CA 2.325 54.277 52.037 -0.142 0.000 0.623 282 A CB -0.803 18.126 19.000 -0.117 0.000 0.826 282 A HN 0.605 nan 8.150 nan 0.000 0.444 283 K N -0.539 119.789 120.400 -0.120 0.000 2.009 283 K HA -0.172 4.168 4.320 0.034 0.000 0.210 283 K C 1.899 178.433 176.600 -0.109 0.000 1.049 283 K CA 1.495 57.726 56.287 -0.095 0.000 0.929 283 K CB -0.297 32.184 32.500 -0.032 0.000 0.714 283 K HN 0.464 nan 8.250 nan 0.000 0.440 284 N N 0.910 119.517 118.700 -0.155 0.000 2.205 284 N HA -0.161 4.599 4.740 0.034 0.000 0.186 284 N C 1.914 177.364 175.510 -0.100 0.000 1.015 284 N CA 1.091 54.051 53.050 -0.149 0.000 0.862 284 N CB -0.098 38.256 38.487 -0.221 0.000 0.986 284 N HN 0.248 nan 8.380 nan 0.000 0.429 285 I N 0.241 120.756 120.570 -0.092 0.000 2.163 285 I HA -0.209 3.981 4.170 0.034 0.000 0.240 285 I C 2.197 178.268 176.117 -0.076 0.000 1.081 285 I CA 0.688 61.945 61.300 -0.072 0.000 1.353 285 I CB -0.160 37.802 38.000 -0.063 0.000 1.054 285 I HN -0.114 nan 8.210 nan 0.000 0.407 286 V N 0.950 120.812 119.914 -0.086 0.000 2.343 286 V HA -0.296 3.844 4.120 0.034 0.000 0.247 286 V C 2.658 178.713 176.094 -0.065 0.000 1.051 286 V CA 1.965 64.218 62.300 -0.078 0.000 1.036 286 V CB -0.930 30.834 31.823 -0.100 0.000 0.654 286 V HN 0.497 nan 8.190 nan 0.000 0.451 287 A N 0.049 122.829 122.820 -0.067 0.000 1.902 287 A HA -0.106 4.234 4.320 0.034 0.000 0.217 287 A C 2.322 179.872 177.584 -0.056 0.000 1.181 287 A CA 1.860 53.864 52.037 -0.055 0.000 0.623 287 A CB -0.721 18.246 19.000 -0.055 0.000 0.818 287 A HN 0.601 nan 8.150 nan 0.000 0.443 288 A N -1.620 121.158 122.820 -0.071 0.000 2.216 288 A HA 0.336 4.676 4.320 0.034 0.000 0.214 288 A C 1.960 179.508 177.584 -0.061 0.000 1.160 288 A CA 1.399 53.389 52.037 -0.078 0.000 0.725 288 A CB -1.193 17.741 19.000 -0.110 0.000 0.784 288 A HN 1.962 nan 8.150 nan 0.000 0.472 289 G N -1.344 107.425 108.800 -0.052 0.000 2.155 289 G HA2 -0.292 3.688 3.960 0.034 0.000 0.257 289 G HA3 -0.292 3.688 3.960 0.034 0.000 0.257 289 G C 0.674 175.551 174.900 -0.037 0.000 0.983 289 G CA 0.575 45.651 45.100 -0.040 0.000 0.676 289 G HN 0.539 nan 8.290 nan 0.000 0.528 290 L N -0.396 120.800 121.223 -0.044 0.000 2.478 290 L HA 0.521 4.881 4.340 0.034 0.000 0.223 290 L C 1.387 178.241 176.870 -0.028 0.000 1.140 290 L CA 1.056 55.873 54.840 -0.037 0.000 0.842 290 L CB -0.151 41.881 42.059 -0.045 0.000 0.953 290 L HN 0.789 nan 8.230 nan 0.000 0.452 291 A N -1.556 121.247 122.820 -0.029 0.000 2.590 291 A HA 0.314 4.654 4.320 0.034 0.000 0.294 291 A C -0.579 176.990 177.584 -0.025 0.000 1.046 291 A CA -0.644 51.383 52.037 -0.017 0.000 0.684 291 A CB 0.650 19.643 19.000 -0.011 0.000 1.279 291 A HN -0.066 nan 8.150 nan 0.000 0.415 292 D N 0.241 120.634 120.400 -0.012 0.000 2.234 292 D HA 0.068 4.728 4.640 0.034 0.000 0.205 292 D C 0.561 176.822 176.300 -0.066 0.000 0.962 292 D CA 1.593 55.574 54.000 -0.031 0.000 0.855 292 D CB 0.135 40.924 40.800 -0.018 0.000 0.951 292 D HN 0.666 nan 8.370 nan 0.000 0.500 293 R N -0.517 119.961 120.500 -0.036 0.000 2.563 293 R HA 0.535 4.895 4.340 0.034 0.000 0.262 293 R C -1.226 175.136 176.300 0.103 0.000 1.128 293 R CA -0.942 55.094 56.100 -0.106 0.000 0.969 293 R CB 0.559 30.739 30.300 -0.200 0.000 1.251 293 R HN 0.056 nan 8.270 nan 0.000 0.442 294 C N 0.232 119.520 119.300 -0.021 0.000 2.880 294 C HA 0.650 5.130 4.460 0.034 0.000 0.320 294 C C -0.768 174.274 174.990 0.087 0.000 1.176 294 C CA -0.556 58.529 59.018 0.112 0.000 1.390 294 C CB 1.929 29.659 27.740 -0.017 0.000 1.846 294 C HN 1.059 nan 8.230 nan 0.000 0.478 295 E N 2.818 123.133 120.200 0.191 0.000 2.166 295 E HA 0.623 4.994 4.350 0.034 0.000 0.275 295 E C -0.698 175.969 176.600 0.112 0.000 0.941 295 E CA -0.553 56.000 56.400 0.255 0.000 0.784 295 E CB 1.188 31.071 29.700 0.305 0.000 1.115 295 E HN 0.667 nan 8.360 nan 0.000 0.399 296 I N 2.800 123.456 120.570 0.143 0.000 2.648 296 I HA 0.305 4.495 4.170 0.034 0.000 0.304 296 I C -0.405 175.804 176.117 0.154 0.000 1.009 296 I CA -0.409 60.943 61.300 0.087 0.000 1.114 296 I CB 1.865 39.870 38.000 0.009 0.000 1.293 296 I HN 0.604 nan 8.210 nan 0.000 0.449 297 Q N 4.549 124.360 119.800 0.018 0.000 2.263 297 Q HA 0.542 4.902 4.340 0.034 0.000 0.262 297 Q C -1.862 174.020 176.000 -0.197 0.000 0.984 297 Q CA -0.469 55.225 55.803 -0.181 0.000 0.813 297 Q CB 2.722 31.274 28.738 -0.310 0.000 1.299 297 Q HN 0.530 nan 8.270 nan 0.000 0.428 298 V N 0.251 120.037 119.914 -0.213 0.000 2.960 298 V HA 0.956 5.096 4.120 0.034 0.000 0.315 298 V C -0.479 175.467 176.094 -0.247 0.000 1.087 298 V CA -0.593 61.572 62.300 -0.226 0.000 0.982 298 V CB 1.717 33.434 31.823 -0.178 0.000 1.039 298 V HN 0.799 nan 8.190 nan 0.000 0.437 299 S N 1.214 116.708 115.700 -0.343 0.000 2.564 299 S HA 0.883 5.373 4.470 0.034 0.000 0.274 299 S C -1.541 172.849 174.600 -0.350 0.000 1.124 299 S CA -0.627 57.448 58.200 -0.209 0.000 0.869 299 S CB 1.808 64.915 63.200 -0.156 0.000 1.105 299 S HN 0.783 nan 8.310 nan 0.000 0.472 300 Y N -0.179 120.091 120.300 -0.049 0.000 2.665 300 Y HA 0.821 5.392 4.550 0.035 0.000 0.336 300 Y C 0.050 175.936 175.900 -0.024 0.000 1.085 300 Y CA -0.893 57.189 58.100 -0.030 0.000 1.096 300 Y CB 2.106 40.550 38.460 -0.026 0.000 1.301 300 Y HN 1.106 nan 8.280 nan 0.000 0.493 301 A N 1.465 124.385 122.820 0.168 0.000 2.353 301 A HA 0.541 4.881 4.320 0.034 0.000 0.299 301 A C -0.841 176.793 177.584 0.082 0.000 1.089 301 A CA -0.749 51.339 52.037 0.086 0.000 0.736 301 A CB 0.566 19.595 19.000 0.047 0.000 1.195 301 A HN 0.831 nan 8.150 nan 0.000 0.447 302 I N 2.426 123.026 120.570 0.051 0.000 2.919 302 I HA 0.167 4.357 4.170 0.034 0.000 0.303 302 I C 1.432 177.567 176.117 0.029 0.000 1.221 302 I CA 2.322 63.640 61.300 0.031 0.000 1.444 302 I CB 0.652 38.660 38.000 0.014 0.000 1.331 302 I HN 1.423 nan 8.210 nan 0.000 0.572 303 G N 4.839 113.654 108.800 0.025 0.000 2.189 303 G HA2 -0.245 3.735 3.960 0.034 0.000 0.267 303 G HA3 -0.245 3.735 3.960 0.034 0.000 0.267 303 G C 0.054 174.970 174.900 0.027 0.000 0.975 303 G CA 0.292 45.403 45.100 0.018 0.000 0.644 303 G HN 0.623 nan 8.290 nan 0.000 0.537 304 V N 0.736 120.681 119.914 0.052 0.000 2.370 304 V HA 0.677 4.817 4.120 0.034 0.000 0.283 304 V C 1.324 177.482 176.094 0.107 0.000 1.023 304 V CA 0.269 62.608 62.300 0.064 0.000 0.857 304 V CB 1.220 33.081 31.823 0.063 0.000 0.985 304 V HN 0.648 nan 8.190 nan 0.000 0.443 305 A N 3.864 126.738 122.820 0.091 0.000 1.929 305 A HA 0.026 4.366 4.320 0.034 0.000 0.216 305 A C 1.137 178.818 177.584 0.161 0.000 1.176 305 A CA 0.695 52.810 52.037 0.130 0.000 0.628 305 A CB -0.071 18.981 19.000 0.086 0.000 0.816 305 A HN 0.772 nan 8.150 nan 0.000 0.444 306 E N 0.923 121.184 120.200 0.102 0.000 2.194 306 E HA 0.392 4.762 4.350 0.034 0.000 0.284 306 E C -2.623 173.985 176.600 0.013 0.000 1.035 306 E CA -2.639 53.801 56.400 0.067 0.000 0.836 306 E CB 0.440 30.159 29.700 0.032 0.000 1.070 306 E HN 0.120 nan 8.360 nan 0.000 0.401 307 P HA -0.097 nan 4.420 nan 0.000 0.263 307 P C 0.316 177.481 177.300 -0.226 0.000 1.168 307 P CA 0.486 63.366 63.100 -0.367 0.000 0.759 307 P CB 0.600 32.045 31.700 -0.426 0.000 0.782 308 T N -1.498 112.908 114.554 -0.247 0.000 3.054 308 T HA 0.120 4.490 4.350 0.034 0.000 0.259 308 T C 0.613 175.230 174.700 -0.139 0.000 1.092 308 T CA 0.588 62.605 62.100 -0.138 0.000 1.121 308 T CB -0.097 68.716 68.868 -0.092 0.000 0.912 308 T HN 0.541 nan 8.240 nan 0.000 0.489 309 S N -0.135 115.447 115.700 -0.197 0.000 2.543 309 S HA 0.672 5.162 4.470 0.034 0.000 0.274 309 S C -1.820 172.675 174.600 -0.174 0.000 1.149 309 S CA -1.095 57.013 58.200 -0.153 0.000 0.866 309 S CB 1.305 64.429 63.200 -0.127 0.000 1.111 309 S HN 0.344 nan 8.310 nan 0.000 0.457 310 I N 3.505 124.004 120.570 -0.118 0.000 2.692 310 I HA 0.585 4.775 4.170 0.034 0.000 0.293 310 I C -0.933 175.146 176.117 -0.063 0.000 1.200 310 I CA -0.580 60.662 61.300 -0.097 0.000 1.036 310 I CB 2.327 40.285 38.000 -0.069 0.000 1.258 310 I HN 0.866 nan 8.210 nan 0.000 0.421 311 M N 7.198 126.767 119.600 -0.052 0.000 2.325 311 M HA 0.508 5.009 4.480 0.034 0.000 0.285 311 M C -2.209 174.076 176.300 -0.025 0.000 1.119 311 M CA -0.626 54.654 55.300 -0.034 0.000 0.959 311 M CB 2.278 34.862 32.600 -0.027 0.000 1.737 311 M HN 0.421 nan 8.290 nan 0.000 0.486 312 V N 2.309 122.200 119.914 -0.039 0.000 2.513 312 V HA 0.843 4.983 4.120 0.034 0.000 0.299 312 V C -1.242 174.783 176.094 -0.116 0.000 1.035 312 V CA -0.172 62.095 62.300 -0.055 0.000 0.889 312 V CB 1.732 33.529 31.823 -0.043 0.000 0.988 312 V HN 0.986 nan 8.190 nan 0.000 0.440 313 E N 3.420 123.503 120.200 -0.195 0.000 2.185 313 E HA 0.527 4.898 4.350 0.034 0.000 0.261 313 E C 0.367 176.615 176.600 -0.588 0.000 0.879 313 E CA 0.150 56.293 56.400 -0.428 0.000 0.756 313 E CB 1.821 31.173 29.700 -0.581 0.000 1.152 313 E HN 0.941 nan 8.360 nan 0.000 0.416 314 T N 1.721 116.034 114.554 -0.402 0.000 3.092 314 T HA 0.159 4.530 4.350 0.034 0.000 0.258 314 T C 0.269 175.013 174.700 0.073 0.000 1.031 314 T CA -0.217 61.802 62.100 -0.134 0.000 0.925 314 T CB -0.774 68.071 68.868 -0.037 0.000 1.036 314 T HN 0.509 nan 8.240 nan 0.000 0.544 315 F N 1.887 121.827 119.950 -0.016 0.000 3.048 315 F HA -0.124 4.422 4.527 0.032 0.000 0.269 315 F C 1.641 177.428 175.800 -0.021 0.000 0.960 315 F CA 0.523 58.511 58.000 -0.020 0.000 0.909 315 F CB -2.533 36.453 39.000 -0.022 0.000 0.837 315 F HN 0.531 nan 8.300 nan 0.000 0.768 316 G N -0.996 107.856 108.800 0.086 0.000 2.302 316 G HA2 -0.432 3.548 3.960 0.034 0.000 0.263 316 G HA3 -0.432 3.548 3.960 0.034 0.000 0.263 316 G C 1.040 175.974 174.900 0.056 0.000 0.995 316 G CA 1.103 46.236 45.100 0.056 0.000 0.622 316 G HN 1.294 nan 8.290 nan 0.000 0.538 317 T N 0.485 115.093 114.554 0.090 0.000 3.227 317 T HA 0.273 4.643 4.350 0.034 0.000 0.257 317 T C 1.049 175.769 174.700 0.034 0.000 1.162 317 T CA 1.104 63.240 62.100 0.060 0.000 1.051 317 T CB -0.258 68.653 68.868 0.071 0.000 0.953 317 T HN 0.894 nan 8.240 nan 0.000 0.535 318 E N 0.809 121.024 120.200 0.024 0.000 2.409 318 E HA 0.106 4.476 4.350 0.034 0.000 0.257 318 E C 0.060 176.660 176.600 0.000 0.000 1.150 318 E CA -0.581 55.822 56.400 0.004 0.000 0.942 318 E CB 0.679 30.375 29.700 -0.008 0.000 0.979 318 E HN 0.086 nan 8.360 nan 0.000 0.447 319 K N 0.683 121.079 120.400 -0.007 0.000 2.402 319 K HA 0.187 4.528 4.320 0.034 0.000 0.204 319 K C 0.091 176.686 176.600 -0.008 0.000 1.056 319 K CA 0.167 56.450 56.287 -0.007 0.000 1.069 319 K CB 0.886 33.380 32.500 -0.010 0.000 0.888 319 K HN 0.516 nan 8.250 nan 0.000 0.546 320 V N -0.918 118.990 119.914 -0.009 0.000 2.686 320 V HA 0.562 4.702 4.120 0.034 0.000 0.306 320 V C -3.037 173.053 176.094 -0.007 0.000 1.065 320 V CA -2.943 59.353 62.300 -0.008 0.000 0.894 320 V CB 2.294 34.111 31.823 -0.009 0.000 1.004 320 V HN -0.193 nan 8.190 nan 0.000 0.424 321 P HA 0.069 nan 4.420 nan 0.000 0.259 321 P C 1.249 178.545 177.300 -0.007 0.000 1.163 321 P CA 0.828 63.924 63.100 -0.006 0.000 0.760 321 P CB 0.639 32.337 31.700 -0.003 0.000 0.762 322 S N 3.241 118.933 115.700 -0.013 0.000 2.399 322 S HA -0.341 4.149 4.470 0.034 0.000 0.235 322 S C 1.651 176.246 174.600 -0.008 0.000 1.063 322 S CA 1.783 59.973 58.200 -0.018 0.000 1.070 322 S CB -0.844 62.339 63.200 -0.029 0.000 0.904 322 S HN 0.709 nan 8.310 nan 0.000 0.456 323 E N 2.299 122.496 120.200 -0.006 0.000 2.072 323 E HA -0.405 3.965 4.350 0.034 0.000 0.218 323 E C 2.313 178.919 176.600 0.009 0.000 1.051 323 E CA 2.101 58.502 56.400 0.000 0.000 0.880 323 E CB -0.571 29.130 29.700 0.001 0.000 0.783 323 E HN 0.834 nan 8.360 nan 0.000 0.473 324 Q N 0.388 120.194 119.800 0.010 0.000 2.224 324 Q HA -0.155 4.205 4.340 0.034 0.000 0.203 324 Q C 2.364 178.379 176.000 0.025 0.000 0.970 324 Q CA 1.337 57.152 55.803 0.019 0.000 0.865 324 Q CB -0.311 28.437 28.738 0.016 0.000 0.922 324 Q HN 0.417 nan 8.270 nan 0.000 0.445 325 L N 1.412 122.643 121.223 0.014 0.000 2.217 325 L HA -0.042 4.318 4.340 0.034 0.000 0.211 325 L C 1.721 178.609 176.870 0.031 0.000 1.107 325 L CA 1.932 56.780 54.840 0.014 0.000 0.783 325 L CB -0.254 41.803 42.059 -0.003 0.000 0.919 325 L HN 0.255 nan 8.230 nan 0.000 0.442 326 T N -1.733 112.837 114.554 0.026 0.000 3.031 326 T HA 0.043 4.413 4.350 0.034 0.000 0.254 326 T C 1.594 176.325 174.700 0.053 0.000 1.060 326 T CA 0.178 62.297 62.100 0.032 0.000 1.135 326 T CB -0.030 68.844 68.868 0.010 0.000 0.896 326 T HN 0.053 nan 8.240 nan 0.000 0.472 327 L N 0.755 122.007 121.223 0.048 0.000 2.395 327 L HA 0.339 4.699 4.340 0.034 0.000 0.218 327 L C 1.927 178.849 176.870 0.087 0.000 1.130 327 L CA 0.832 55.705 54.840 0.055 0.000 0.826 327 L CB -1.053 41.029 42.059 0.039 0.000 0.941 327 L HN 0.208 nan 8.230 nan 0.000 0.451 328 L N -1.939 119.345 121.223 0.103 0.000 2.131 328 L HA -0.087 4.273 4.340 0.034 0.000 0.206 328 L C 2.325 179.332 176.870 0.229 0.000 1.087 328 L CA 0.771 55.706 54.840 0.157 0.000 0.767 328 L CB -0.103 42.017 42.059 0.102 0.000 0.917 328 L HN -0.026 nan 8.230 nan 0.000 0.441 329 V N 0.447 120.495 119.914 0.222 0.000 2.219 329 V HA -0.344 3.796 4.120 0.034 0.000 0.248 329 V C 2.553 178.873 176.094 0.376 0.000 1.053 329 V CA 2.389 64.901 62.300 0.354 0.000 1.009 329 V CB -0.787 31.159 31.823 0.205 0.000 0.636 329 V HN 0.552 nan 8.190 nan 0.000 0.445 330 R N 0.541 121.169 120.500 0.215 0.000 2.285 330 R HA -0.075 4.285 4.340 0.034 0.000 0.213 330 R C 1.780 178.161 176.300 0.135 0.000 1.068 330 R CA 1.056 57.257 56.100 0.168 0.000 1.004 330 R CB -0.725 29.631 30.300 0.093 0.000 0.873 330 R HN 0.591 nan 8.270 nan 0.000 0.467 331 E N -0.231 120.051 120.200 0.136 0.000 2.051 331 E HA 0.022 4.392 4.350 0.034 0.000 0.189 331 E C 0.998 177.574 176.600 -0.039 0.000 0.979 331 E CA 0.851 57.284 56.400 0.055 0.000 0.803 331 E CB -0.037 29.717 29.700 0.090 0.000 0.761 331 E HN 0.269 nan 8.360 nan 0.000 0.451 332 F N -0.575 119.295 119.950 -0.134 0.000 2.219 332 F HA 0.102 4.649 4.527 0.033 0.000 0.294 332 F C 0.456 176.007 175.800 -0.416 0.000 1.086 332 F CA 0.671 58.436 58.000 -0.392 0.000 1.330 332 F CB 0.274 38.819 39.000 -0.760 0.000 1.047 332 F HN -0.124 nan 8.300 nan 0.000 0.495 333 F N -0.670 119.433 119.950 0.255 0.000 2.483 333 F HA 0.344 4.893 4.527 0.036 0.000 0.329 333 F C -0.204 175.681 175.800 0.142 0.000 1.064 333 F CA -1.319 56.808 58.000 0.213 0.000 0.986 333 F CB 0.469 39.615 39.000 0.243 0.000 1.218 333 F HN -0.373 nan 8.300 nan 0.000 0.484 334 D N 1.713 122.310 120.400 0.328 0.000 2.392 334 D HA 0.273 4.934 4.640 0.034 0.000 0.228 334 D C -0.144 176.282 176.300 0.210 0.000 1.074 334 D CA -0.259 53.867 54.000 0.211 0.000 0.838 334 D CB 1.240 42.132 40.800 0.153 0.000 1.067 334 D HN 0.274 nan 8.370 nan 0.000 0.511 335 L N 3.260 124.599 121.223 0.193 0.000 2.653 335 L HA 0.256 4.616 4.340 0.034 0.000 0.231 335 L C 0.892 177.918 176.870 0.260 0.000 1.153 335 L CA 0.142 55.106 54.840 0.207 0.000 0.933 335 L CB -0.807 41.351 42.059 0.165 0.000 1.175 335 L HN 0.224 nan 8.230 nan 0.000 0.473 336 R N 0.854 121.476 120.500 0.203 0.000 2.490 336 R HA 0.127 4.487 4.340 0.034 0.000 0.280 336 R C -1.107 175.297 176.300 0.172 0.000 1.077 336 R CA -1.448 54.783 56.100 0.219 0.000 1.065 336 R CB 0.077 30.480 30.300 0.170 0.000 1.003 336 R HN -0.095 nan 8.270 nan 0.000 0.470 337 P HA -0.248 nan 4.420 nan 0.000 0.218 337 P C 0.252 177.482 177.300 -0.117 0.000 1.165 337 P CA 1.862 64.966 63.100 0.007 0.000 0.922 337 P CB -0.058 31.754 31.700 0.187 0.000 0.794 338 Y N -1.138 119.168 120.300 0.010 0.000 2.496 338 Y HA 0.325 4.898 4.550 0.038 0.000 0.313 338 Y C 2.232 178.153 175.900 0.034 0.000 1.184 338 Y CA 0.498 58.607 58.100 0.016 0.000 1.275 338 Y CB -0.754 37.713 38.460 0.012 0.000 1.103 338 Y HN 0.017 nan 8.280 nan 0.000 0.513 339 G N -1.136 107.720 108.800 0.094 0.000 2.780 339 G HA2 0.027 4.008 3.960 0.034 0.000 0.198 339 G HA3 0.027 4.008 3.960 0.034 0.000 0.198 339 G C 1.236 176.177 174.900 0.069 0.000 1.067 339 G CA 0.023 45.181 45.100 0.095 0.000 0.765 339 G HN 0.314 nan 8.290 nan 0.000 0.581 340 L N 0.977 122.223 121.223 0.038 0.000 2.109 340 L HA 0.220 4.580 4.340 0.034 0.000 0.207 340 L C 2.582 179.443 176.870 -0.016 0.000 1.086 340 L CA 0.795 55.648 54.840 0.021 0.000 0.760 340 L CB -0.668 41.390 42.059 -0.003 0.000 0.910 340 L HN 0.037 nan 8.230 nan 0.000 0.437 341 I N -0.114 120.414 120.570 -0.069 0.000 2.286 341 I HA -0.213 3.977 4.170 0.034 0.000 0.248 341 I C 2.595 178.715 176.117 0.005 0.000 1.115 341 I CA 1.156 62.419 61.300 -0.062 0.000 1.392 341 I CB -0.560 37.340 38.000 -0.168 0.000 1.065 341 I HN 0.436 nan 8.210 nan 0.000 0.418 342 Q N 0.178 119.988 119.800 0.016 0.000 2.096 342 Q HA -0.134 4.226 4.340 0.034 0.000 0.197 342 Q C 2.185 178.213 176.000 0.047 0.000 0.964 342 Q CA 1.169 57.000 55.803 0.047 0.000 0.838 342 Q CB -0.377 28.396 28.738 0.059 0.000 0.906 342 Q HN 0.548 nan 8.270 nan 0.000 0.444 343 M N 0.180 119.807 119.600 0.045 0.000 2.106 343 M HA -0.192 4.308 4.480 0.034 0.000 0.259 343 M C 1.135 177.421 176.300 -0.024 0.000 1.068 343 M CA 1.643 56.967 55.300 0.039 0.000 1.100 343 M CB 0.102 32.739 32.600 0.063 0.000 1.351 343 M HN 0.136 nan 8.290 nan 0.000 0.404 344 L N -0.798 120.414 121.223 -0.017 0.000 2.693 344 L HA 0.179 4.539 4.340 0.034 0.000 0.235 344 L C 0.181 177.093 176.870 0.069 0.000 1.127 344 L CA -0.342 54.498 54.840 0.001 0.000 0.914 344 L CB 0.111 42.202 42.059 0.054 0.000 1.193 344 L HN 0.267 nan 8.230 nan 0.000 0.502 345 D N 1.218 121.661 120.400 0.072 0.000 2.737 345 D HA -0.199 4.461 4.640 0.034 0.000 0.238 345 D C 0.658 177.069 176.300 0.185 0.000 1.157 345 D CA 0.521 54.588 54.000 0.112 0.000 0.694 345 D CB -0.789 40.041 40.800 0.049 0.000 1.021 345 D HN 0.268 nan 8.370 nan 0.000 0.420 346 L N 0.187 121.521 121.223 0.185 0.000 2.554 346 L HA -0.012 4.348 4.340 0.034 0.000 0.226 346 L C 1.297 178.334 176.870 0.279 0.000 1.137 346 L CA -0.015 54.981 54.840 0.261 0.000 0.863 346 L CB -0.094 42.097 42.059 0.219 0.000 0.985 346 L HN 0.203 nan 8.230 nan 0.000 0.451 347 L N 0.950 122.301 121.223 0.213 0.000 2.533 347 L HA 0.222 4.582 4.340 0.034 0.000 0.239 347 L C -0.565 176.206 176.870 -0.165 0.000 1.376 347 L CA 0.658 55.529 54.840 0.052 0.000 1.240 347 L CB -2.142 39.886 42.059 -0.051 0.000 1.487 347 L HN 0.206 nan 8.230 nan 0.000 0.419 348 H N 0.069 119.185 119.070 0.076 0.000 3.037 348 H HA 0.398 4.972 4.556 0.030 0.000 0.355 348 H C -2.373 172.948 175.328 -0.012 0.000 1.263 348 H CA -1.207 54.852 56.048 0.019 0.000 1.129 348 H CB 2.042 31.792 29.762 -0.020 0.000 1.861 348 H HN -0.013 nan 8.280 nan 0.000 0.546 349 P HA 0.139 nan 4.420 nan 0.000 0.247 349 P C 0.130 177.407 177.300 -0.038 0.000 1.756 349 P CA 0.175 63.311 63.100 0.059 0.000 1.117 349 P CB -0.306 31.438 31.700 0.073 0.000 1.869 350 I N -1.965 118.436 120.570 -0.282 0.000 3.966 350 I HA 0.230 4.420 4.170 0.034 0.000 0.324 350 I C -0.163 175.707 176.117 -0.412 0.000 1.517 350 I CA -0.506 60.600 61.300 -0.322 0.000 1.117 350 I CB 0.031 37.820 38.000 -0.352 0.000 1.190 350 I HN -0.131 nan 8.210 nan 0.000 0.466 351 Y N 1.650 121.993 120.300 0.072 0.000 2.389 351 Y HA 0.167 4.717 4.550 0.001 0.000 0.292 351 Y C 2.534 178.465 175.900 0.052 0.000 1.117 351 Y CA 0.961 59.097 58.100 0.060 0.000 1.195 351 Y CB -0.357 38.154 38.460 0.085 0.000 1.076 351 Y HN 0.119 nan 8.280 nan 0.000 0.548 352 K N 1.432 121.941 120.400 0.183 0.000 2.032 352 K HA -0.332 4.008 4.320 0.034 0.000 0.218 352 K C 2.026 178.691 176.600 0.108 0.000 1.054 352 K CA 2.336 58.702 56.287 0.131 0.000 0.941 352 K CB -0.371 32.193 32.500 0.107 0.000 0.720 352 K HN 0.373 nan 8.250 nan 0.000 0.449 353 E N -0.794 119.473 120.200 0.113 0.000 2.284 353 E HA -0.211 4.159 4.350 0.034 0.000 0.200 353 E C 1.189 177.890 176.600 0.169 0.000 1.008 353 E CA 1.527 58.020 56.400 0.154 0.000 0.829 353 E CB -0.075 29.753 29.700 0.213 0.000 0.744 353 E HN 0.420 nan 8.360 nan 0.000 0.491 354 T N -1.194 113.400 114.554 0.067 0.000 3.081 354 T HA 0.246 4.616 4.350 0.034 0.000 0.250 354 T C 1.186 175.699 174.700 -0.311 0.000 1.100 354 T CA 0.611 62.643 62.100 -0.113 0.000 1.038 354 T CB 0.060 68.804 68.868 -0.207 0.000 0.962 354 T HN 0.282 nan 8.240 nan 0.000 0.516 355 A N 0.481 123.258 122.820 -0.072 0.000 2.235 355 A HA 0.683 5.023 4.320 0.034 0.000 0.208 355 A C 0.965 178.504 177.584 -0.074 0.000 1.172 355 A CA 0.452 52.476 52.037 -0.022 0.000 0.786 355 A CB -0.165 18.871 19.000 0.060 0.000 0.804 355 A HN 0.529 nan 8.150 nan 0.000 0.479 356 A N -1.899 120.839 122.820 -0.137 0.000 2.459 356 A HA 0.577 4.917 4.320 0.034 0.000 0.296 356 A C -0.329 177.064 177.584 -0.318 0.000 1.039 356 A CA -0.602 51.215 52.037 -0.368 0.000 0.698 356 A CB 0.325 19.019 19.000 -0.510 0.000 1.261 356 A HN 1.027 nan 8.150 nan 0.000 0.405 357 Y N -0.223 120.002 120.300 -0.126 0.000 3.994 357 Y HA 0.014 4.614 4.550 0.083 0.000 0.236 357 Y C 1.024 176.409 175.900 -0.859 0.000 1.272 357 Y CA 1.326 59.160 58.100 -0.443 0.000 1.940 357 Y CB -1.647 36.671 38.460 -0.237 0.000 1.599 357 Y HN 2.666 nan 8.280 nan 0.000 0.686 358 G N -0.619 107.914 108.800 -0.445 0.000 2.777 358 G HA2 -0.208 3.772 3.960 0.034 0.000 0.686 358 G HA3 -0.208 3.772 3.960 0.034 0.000 0.686 358 G C 0.118 175.003 174.900 -0.025 0.000 1.177 358 G CA -0.233 44.795 45.100 -0.118 0.000 0.775 358 G HN 0.639 nan 8.290 nan 0.000 0.613 359 H N 0.299 119.314 119.070 -0.091 0.000 2.553 359 H HA 0.235 4.832 4.556 0.069 0.000 0.265 359 H C 0.356 175.678 175.328 -0.011 0.000 0.964 359 H CA 0.893 56.861 56.048 -0.133 0.000 1.156 359 H CB 0.413 29.922 29.762 -0.421 0.000 1.411 359 H HN 0.339 nan 8.280 nan 0.000 0.558 360 F N -0.668 119.543 119.950 0.435 0.000 2.577 360 F HA 0.503 5.083 4.527 0.089 0.000 0.318 360 F C 1.226 177.137 175.800 0.184 0.000 1.065 360 F CA -0.579 57.627 58.000 0.343 0.000 0.929 360 F CB 1.942 41.104 39.000 0.270 0.000 1.237 360 F HN 0.078 nan 8.300 nan 0.000 0.468 361 G N 0.978 109.959 108.800 0.302 0.000 2.253 361 G HA2 -0.179 3.801 3.960 0.034 0.000 0.209 361 G HA3 -0.179 3.801 3.960 0.034 0.000 0.209 361 G C -0.004 174.849 174.900 -0.078 0.000 0.997 361 G CA -0.786 44.383 45.100 0.114 0.000 0.640 361 G HN 0.494 nan 8.290 nan 0.000 0.496 362 R N 1.578 121.917 120.500 -0.269 0.000 2.296 362 R HA 0.334 4.694 4.340 0.034 0.000 0.327 362 R C 0.761 176.657 176.300 -0.673 0.000 1.137 362 R CA -0.326 55.387 56.100 -0.645 0.000 1.020 362 R CB 0.541 30.008 30.300 -1.387 0.000 1.110 362 R HN 0.496 nan 8.270 nan 0.000 0.499 363 E N 1.888 121.882 120.200 -0.343 0.000 2.393 363 E HA -0.206 4.164 4.350 0.034 0.000 0.201 363 E C 1.201 177.665 176.600 -0.227 0.000 1.025 363 E CA 1.077 57.344 56.400 -0.221 0.000 0.856 363 E CB -0.021 29.617 29.700 -0.103 0.000 0.771 363 E HN 0.675 nan 8.360 nan 0.000 0.526 364 H N -0.966 117.906 119.070 -0.329 0.000 2.548 364 H HA 0.095 4.670 4.556 0.032 0.000 0.265 364 H C 0.240 175.429 175.328 -0.232 0.000 0.969 364 H CA -0.317 55.578 56.048 -0.256 0.000 1.155 364 H CB -0.151 29.467 29.762 -0.241 0.000 1.394 364 H HN -0.098 nan 8.280 nan 0.000 0.570 365 F N 2.560 122.061 119.950 -0.749 0.000 2.429 365 F HA 0.229 4.768 4.527 0.020 0.000 0.348 365 F C -1.233 174.110 175.800 -0.761 0.000 1.109 365 F CA -3.091 54.306 58.000 -1.005 0.000 1.232 365 F CB 0.992 38.993 39.000 -1.665 0.000 1.157 365 F HN -0.011 nan 8.300 nan 0.000 0.564 366 P HA -0.171 nan 4.420 nan 0.000 0.218 366 P C 1.014 178.317 177.300 0.005 0.000 1.148 366 P CA 1.759 64.787 63.100 -0.120 0.000 0.822 366 P CB -0.143 31.562 31.700 0.009 0.000 0.784 367 W N -1.226 120.090 121.300 0.026 0.000 3.139 367 W HA 0.260 4.919 4.660 -0.002 0.000 0.260 367 W C 1.249 177.918 176.519 0.250 0.000 1.312 367 W CA 0.098 57.507 57.345 0.106 0.000 1.606 367 W CB -0.901 28.592 29.460 0.055 0.000 1.118 367 W HN -0.193 nan 8.180 nan 0.000 0.675 368 E N 1.105 121.291 120.200 -0.023 0.000 2.442 368 E HA 0.016 4.386 4.350 0.034 0.000 0.195 368 E C 0.616 177.256 176.600 0.067 0.000 1.030 368 E CA 0.573 56.984 56.400 0.017 0.000 0.869 368 E CB -0.102 29.508 29.700 -0.149 0.000 0.857 368 E HN 0.018 nan 8.360 nan 0.000 0.505 369 K N 1.347 121.817 120.400 0.116 0.000 2.295 369 K HA 0.118 4.458 4.320 0.034 0.000 0.270 369 K C 0.163 176.861 176.600 0.164 0.000 1.011 369 K CA 0.045 56.409 56.287 0.128 0.000 0.953 369 K CB 0.599 33.184 32.500 0.141 0.000 0.956 369 K HN -0.043 nan 8.250 nan 0.000 0.477 370 T N -0.463 114.137 114.554 0.077 0.000 3.250 370 T HA 0.235 4.606 4.350 0.034 0.000 0.391 370 T C -0.062 174.655 174.700 0.028 0.000 1.502 370 T CA -0.825 61.286 62.100 0.019 0.000 1.320 370 T CB 0.172 69.030 68.868 -0.017 0.000 1.102 370 T HN 0.355 nan 8.240 nan 0.000 0.610 371 D N 1.433 121.877 120.400 0.073 0.000 2.324 371 D HA 0.011 4.671 4.640 0.034 0.000 0.212 371 D C 1.585 177.913 176.300 0.046 0.000 0.984 371 D CA 0.215 54.260 54.000 0.074 0.000 0.885 371 D CB 0.067 40.942 40.800 0.124 0.000 0.996 371 D HN 0.420 nan 8.370 nan 0.000 0.505 372 K N 0.945 121.362 120.400 0.028 0.000 2.432 372 K HA 0.241 4.581 4.320 0.034 0.000 0.196 372 K C 1.909 178.416 176.600 -0.155 0.000 1.038 372 K CA 0.587 56.850 56.287 -0.039 0.000 0.986 372 K CB 0.125 32.597 32.500 -0.047 0.000 0.782 372 K HN 0.148 nan 8.250 nan 0.000 0.485 373 A N 2.142 124.896 122.820 -0.110 0.000 1.842 373 A HA -0.283 4.057 4.320 0.034 0.000 0.217 373 A C 2.225 179.733 177.584 -0.126 0.000 1.206 373 A CA 1.662 53.626 52.037 -0.122 0.000 0.630 373 A CB -0.670 18.283 19.000 -0.079 0.000 0.839 373 A HN 0.206 nan 8.150 nan 0.000 0.447 374 Q N -0.731 119.024 119.800 -0.075 0.000 2.152 374 Q HA -0.112 4.248 4.340 0.034 0.000 0.206 374 Q C 1.961 177.922 176.000 -0.066 0.000 0.985 374 Q CA 1.660 57.431 55.803 -0.055 0.000 0.863 374 Q CB -0.377 28.348 28.738 -0.022 0.000 0.904 374 Q HN 0.679 nan 8.270 nan 0.000 0.422 375 L N -0.810 120.369 121.223 -0.074 0.000 2.240 375 L HA -0.060 4.300 4.340 0.034 0.000 0.211 375 L C 1.713 178.412 176.870 -0.285 0.000 1.106 375 L CA 0.439 55.261 54.840 -0.030 0.000 0.793 375 L CB -0.011 42.139 42.059 0.151 0.000 0.927 375 L HN 0.266 nan 8.230 nan 0.000 0.446 376 L N -1.005 119.896 121.223 -0.537 0.000 2.395 376 L HA -0.109 4.251 4.340 0.034 0.000 0.218 376 L C 2.574 179.250 176.870 -0.324 0.000 1.130 376 L CA 0.626 55.023 54.840 -0.738 0.000 0.826 376 L CB -0.209 41.510 42.059 -0.567 0.000 0.941 376 L HN 0.232 nan 8.230 nan 0.000 0.451 377 R N -0.202 120.183 120.500 -0.192 0.000 2.066 377 R HA -0.103 4.257 4.340 0.034 0.000 0.224 377 R C 1.727 177.993 176.300 -0.057 0.000 1.122 377 R CA 1.066 57.106 56.100 -0.100 0.000 0.974 377 R CB 0.046 30.303 30.300 -0.070 0.000 0.871 377 R HN 0.249 nan 8.270 nan 0.000 0.435 378 D N 0.808 121.188 120.400 -0.034 0.000 2.158 378 D HA -0.174 4.486 4.640 0.034 0.000 0.197 378 D C 1.365 177.682 176.300 0.030 0.000 0.995 378 D CA 1.509 55.516 54.000 0.012 0.000 0.846 378 D CB -0.188 40.640 40.800 0.047 0.000 0.941 378 D HN 0.258 nan 8.370 nan 0.000 0.456 379 A N -0.454 122.390 122.820 0.040 0.000 2.264 379 A HA 0.376 4.716 4.320 0.034 0.000 0.207 379 A C 0.715 178.316 177.584 0.028 0.000 1.196 379 A CA 0.929 53.012 52.037 0.076 0.000 0.778 379 A CB -0.102 18.997 19.000 0.164 0.000 0.779 379 A HN 0.183 nan 8.150 nan 0.000 0.483 380 A N -1.541 121.280 122.820 0.001 0.000 2.541 380 A HA 0.532 4.872 4.320 0.034 0.000 0.285 380 A C 0.571 178.150 177.584 -0.009 0.000 1.058 380 A CA 0.156 52.191 52.037 -0.004 0.000 0.886 380 A CB -0.363 18.629 19.000 -0.015 0.000 1.411 380 A HN 1.843 nan 8.150 nan 0.000 0.403 381 G N 1.989 110.787 108.800 -0.002 0.000 2.195 381 G HA2 -0.048 3.932 3.960 0.034 0.000 0.256 381 G HA3 -0.048 3.932 3.960 0.034 0.000 0.256 381 G C 0.695 175.591 174.900 -0.007 0.000 0.817 381 G CA 0.845 45.943 45.100 -0.004 0.000 1.235 381 G HN 2.139 nan 8.290 nan 0.000 0.358 382 L N 2.282 123.503 121.223 -0.003 0.000 1.915 382 L HA 0.049 4.410 4.340 0.034 0.000 0.225 382 L C 1.928 178.794 176.870 -0.007 0.000 1.084 382 L CA 2.530 57.366 54.840 -0.005 0.000 0.788 382 L CB -0.456 41.604 42.059 0.001 0.000 0.892 382 L HN 0.740 nan 8.230 nan 0.000 0.434 383 K N 0.000 120.398 120.400 -0.003 0.000 2.780 383 K HA 0.000 4.340 4.320 0.034 0.000 0.191 383 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 383 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 383 K HN 0.000 nan 8.250 nan 0.000 0.543